Name: (S)-4-(tert-Butoxycarbonyl)morpholine-2-carboxylic acid
SKU: 868689-63-8

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Basic Information

Molecular Structure:
CAS No.:	868689-63-8
Name:	(S)-4-(tert-Butoxycarbonyl)morpholine-2-carboxylic acid
Article Data:	6

Formula:	C₁₀H₁₇NO₅
Molecular Weight:	231.25
Synonyms:	(S)-4-(tert-Butoxycarbonyl)morpholine-2-carboxylic acid;
Density:	1.23 g/cm³
Melting Point:	127-134 °C
Boiling Point:	369.5 °C at 760 mmHg
Flash Point:	177.3 °C
PSA:	76.07000
LogP:	0.64480

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Specification

The systematic name of (S)-4-(tert-Butoxycarbonyl)morpholine-2-carboxylic acid is (2S)-4-(tert-butoxycarbonyl)morpholine-2-carboxylic acid. With the CAS registry number 868689-63-8, it is also named as (2S)-2,4-Morpholinedicarboxylic acid 4-(1,1-dimethylethyl) ester. The product's molecular formula is C₁₀H₁₇NO₅ and its molecular weight is 231.25.

The other characteristics of (S)-4-(tert-Butoxycarbonyl)morpholine-2-carboxylic acid can be summarized as: (1)ACD/LogP: 0.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.02; (4)ACD/LogD (pH 7.4): -3.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 6; (10)H bond donors: 1; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 65.07 Å²; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 54.54 cm³; (15)Molar Volume: 187.9 cm³; (16)Polarizability: 21.62×10^-24cm³; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.23 g/cm³; (19)Flash Point: 177.3 °C; (20)Melting point: 127-134 °C; (21)Enthalpy of Vaporization: 67.68 kJ/mol; (22)Boiling Point: 369.5 °C at 760 mmHg; (23)Vapour Pressure: 1.8E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
SMILES:O=C(OC(C)(C)C)N1C[C@H](OCC1)C(=O)O
InChI:InChI=1/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKey:LGWMTRPJZFEWCX-ZETCQYMHBR
Std. InChI:InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1 Std. InChIKey:LGWMTRPJZFEWCX-ZETCQYMHSA-N