tert-butyl N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate hydrochloride

• ChemBase ID: 288603
• Molecular Formular: C10H21ClN2O3
• Molecular Mass: 252.73834
• Monoisotopic Mass: 252.12407022
• SMILES: O=C(OC(C)(C)C)N[C@H]1CN[C@H](CO)C1.Cl
• Canonical SMILES: OC[C@H]1NC[C@@H](C1)NC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C10H20N2O3.ClH/c1-10(2,3)15-9(14)12-7-4-8(6-13)11-5-7;/h7-8,11,13H,4-6H2,1-3H3,(H,12,14);1H/t7-,8+;/m1./s1
• InChIKey: YNASECDCFXDYHN-WLYNEOFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate hydrochloride
• Synonyms: tert-Butyl ((3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl)carbamate hydrochloride

Database IDs

• CAS Number: 1217636-72-0
• MDL Number: MFCD11042661
• PubChem SID: 180674134
• PubChem CID: 45072310

CALCULATED PROPERTIES

• Acid pKa: 14.575164
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.3916028
• LogD (pH = 7.4): -2.5942624
• Log P: -0.17989796
• Molar Refractivity: 56.0453 cm^3
• Polarizability: 22.50289 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%