3-(tert-Butoxycarbonyl)-1,3-thiazolidine-2-carboxylic acid

HCID 4644094

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Basic information

CAS: 141783-63-3
Standard SMILES: CC(C)(C)OC(=O)N1CCSC1C(=O)O
InChIKey: HYAXPNDMEODKHI-UHFFFAOYSA-N
Molecular formula: C9H15NO4S
Average molar mass: 233.29 g/mol
Monoisotopic mass: 233.07217896

Names & identifiers

Preferred name: 3-(tert-Butoxycarbonyl)-1,3-thiazolidine-2-carboxylic acid
IUPAC: 3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-2-carboxylic acid
English name: N-BOC-THIAZOLIDINE-2-CARBOXYLIC ACID
Molecular formula: C9H15NO4S
Molecular weight: 233.28

Names & synonyms

141783-63-33-(tert-butoxycarbonyl)-1,3-thiazolidine-2-carboxylic acidDTXSID00405177RefChem:275981DTXCID203560313-(tert-Butoxycarbonyl)thiazolidine-2-carboxylic acidN-Boc-thiazolidine-2-carboxylic acid3-Boc-thiazolidine-2-carboxylic acid3-(tert-butoxycarbonyl)-1,3-thiazolane-2-carboxylic acidMFCD015693063-[(tert-butoxy)carbonyl]-1,3-thiazolidine-2-carboxylic acid3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-2-carboxylic Acid

Show more names

3-Boc-2-thiazolidinecarboxylic acid1,3-Thiazolidine-2-carboxylic acid, N-BOC protected2,3-Thiazolidinedicarboxylic acid, 3-(1,1-dimethylethyl) esterBoc-(R)-thiazolidine-2-carboxylic acidSCHEMBL200834SCHEMBL5109845HYAXPNDMEODKHI-UHFFFAOYSA-NSBB098103

Database identifiers

CAS: 141783-63-3
PubChem CID: 4644094
DTXSID: DTXSID00405177
Nikkaji: J2.213.062E

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 92.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 274

Physicochemical properties

Melting point: 95 ° · 95°
Boiling point: 385.3 · 385.3±42.0 °C(Predicted)
Density: 1.305 · 1.305±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 3.05 · 3.05±0.20(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090