tert-butyl (2S)-pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 238819
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(=O)(OC(C)(C)C)[C@H]1NCCC1.Cl
• Canonical SMILES: O=C([C@@H]1CCCN1)OC(C)(C)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-9(2,3)12-8(11)7-5-4-6-10-7;/h7,10H,4-6H2,1-3H3;1H/t7-;/m0./s1
• InChIKey: IUUYANMOEMBTBV-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl (2S)-pyrrolidine-2-carboxylate hydrochloride
• Synonyms: tert-butyl (2S)-pyrrolidine-2-carboxylate hydrochloride; H-Pro-OtBu.HCl; L-Proline tert-butyl ester hydrochloride; L-脯氨酸特丁酯盐酸盐

Database IDs

• CAS Number: 5497-76-7
• EC Number: 226-835-2
• MDL Number: MFCD00153459
• Beilstein Number: 3596764
• PubChem SID: 164294729
• PubChem CID: 6453107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8331076
• LogD (pH = 7.4): 0.77478147
• Log P: 1.1027123
• Molar Refractivity: 46.639 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C
• Optical Rotation: -31 (c=0.5 in water)
• Hydrophobicity(logP): 1.502

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98+%