oxalic acid benzyl N-[(1R,3S)-3-aminocyclopentyl]carbamate

• ChemBase ID: 65950
• Molecular Formular: C15H20N2O6
• Molecular Mass: 324.3291
• Monoisotopic Mass: 324.13213637
• SMILES: C(=O)(N[C@H]1C[C@@H](N)CC1)OCc1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.N[C@H]1CC[C@H](C1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O2.C2H2O4/c14-11-6-7-12(8-11)15-13(16)17-9-10-4-2-1-3-5-10;3-1(4)2(5)6/h1-5,11-12H,6-9,14H2,(H,15,16);(H,3,4)(H,5,6)/t11-,12+;/m0./s1
• InChIKey: PGZADXFZPBXGCF-ZVWHLABXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid benzyl N-[(1R,3S)-3-aminocyclopentyl]carbamate
• IUPAC Traditional name: oxalic acid benzyl N-[(1R,3S)-3-aminocyclopentyl]carbamate
• Synonyms: Benzyl N-[(1R,3S)-3-aminocyclopentyl]-carbamate oxalate; Benzyl [(1R,3S)-3-aminocyclopent-1-yl]carbamate oxalate; Benzyl [(1R,3S)-3-aminocyclopent-1-yl]carbamate ethane-1,2-dioate; (1R,3S)-Cyclopentane-1,3-diamine oxalate, 1-CBZ protected; benzyl N-[(1R,3S)-3-aminocyclopentyl]carbamate oxalate

Database IDs

• MDL Number: MFCD22126137
• PubChem SID: 162031689
• PubChem CID: 66545225

CALCULATED PROPERTIES

• Acid pKa: 15.107991
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6933169
• LogD (pH = 7.4): -1.14415
• Log P: 1.3254595
• Molar Refractivity: 65.2954 cm^3
• Polarizability: 25.9112 Å^3
• Polar Surface Area: 64.35 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%