benzyl N-[(1R,3S)-3-(hydroxymethyl)cyclopentyl]carbamate

• ChemBase ID: 65953
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(N[C@H]1C[C@H](CC1)CO)OCc1ccccc1
• Canonical SMILES: OC[C@H]1CC[C@H](C1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO3/c16-9-12-6-7-13(8-12)15-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,15,17)/t12-,13+/m0/s1
• InChIKey: FDKXYQLCKKQFKQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1R,3S)-3-(hydroxymethyl)cyclopentyl]carbamate
• IUPAC Traditional name: benzyl N-[(1R,3S)-3-(hydroxymethyl)cyclopentyl]carbamate
• Synonyms: Benzyl N-[(1R,3S)-3-(hydroxymethyl)-cyclopentyl]carbamate; Benzyl [(1R,3S)-3-(hydroxymethyl)cyclopent-1-yl]carbamate; (1R,3S)-1-Amino-3-(hydroxymethyl)cyclopentane, N-CBZ protected; [(1S,3R)-3-{[(Benzyloxy)carbonyl]amino}cyclopent-1-yl]methanol; benzyl N-[(1R,3S)-3-(hydroxymethyl)cyclopentyl]carbamate

Database IDs

• MDL Number: MFCD22126135
• PubChem SID: 162031692
• PubChem CID: 66545223

CALCULATED PROPERTIES

• Acid pKa: 14.912788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8201481
• LogD (pH = 7.4): 1.8201481
• Log P: 1.8201481
• Molar Refractivity: 68.4123 cm^3
• Polarizability: 26.851816 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%