(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid

• ChemBase ID: 38451
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C1[C@@H](CC[C@@H]1C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CC[C@@H](C1)C(=O)O
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m0/s1
• InChIKey: RNJQBGXOSAQQDG-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1S,3R)-3-[(tert-butoxycarbonyl)amino]cyclopentane-1-carboxylic acid
• Synonyms: (1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid; (1S,3R)-Boc-3-aminocyclopentane-1 carboxylic acid; (1S,3R)-(+)-3-(Boc-amino)cyclopentanecarboxylic acid; (1S,3R)-3-((tert-Butoxycarbonyl)amino)cyclopentanecarboxylic acid; (1S,3R)-(+)-3-(Boc-氨基)环戊烷羧酸

Database IDs

• CAS Number: 261165-05-3
• MDL Number: MFCD01320857
• PubChem SID: 24846415; 161001758
• PubChem CID: 1512529

CALCULATED PROPERTIES

• Acid pKa: 4.478376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38433668
• LogD (pH = 7.4): -1.3822997
• Log P: 1.4440849
• Molar Refractivity: 57.4449 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C; 110-114°C
• Optical Rotation: [α]/D +16.0±1°, c = 1% in methanol; +16.0 (c=1 in methanol)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >97%; ≥96.0% (HPLC); 95%; 95+%
• Empirical Formula (Hill Notation): C11H19NO4