tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate

• ChemBase ID: 140400
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3,(H2,11,13)/t7-/m0/s1
• InChIKey: PITJAAIPVBVRAO-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate
• Synonyms: (S)-2-(Aminocarbonyl)-1-pyrrolidinecarboxylic acid, 1,1-dimethylethyl ester; N-(tert-Butoxycarbonyl)proline amide; 1-Boc-L-prolinamide; 1-Boc-L-prolinamide; (S)-2-(氨基羰基)-1-吡咯烷羧酸 1,1-二甲基乙酯; N-(叔丁氧基羰基)脯氨酰胺; (2R)-2-氨甲酰基吡咯烷-1-甲酸叔丁酯

Database IDs

• CAS Number: 35150-07-3
• MDL Number: MFCD00190827
• PubChem SID: 162234644; 24884509
• PubChem CID: 7019053

CALCULATED PROPERTIES

• Acid pKa: 16.045723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37910903
• LogD (pH = 7.4): 0.37910903
• Log P: 0.37910903
• Molar Refractivity: 54.8816 cm^3
• Polarizability: 21.589672 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C; 104-108°C
• Optical Rotation: -49 (c=2 in ethanol)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• Safety Statements: 36-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H18N2O3

DETAILS

Sigma Aldrich - 661198

Packaging
1, 5 g in glass bottle