(1r,4r)-4-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid

• ChemBase ID: 38484
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1[C@H](CC[C@@H](C1)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9-
• InChIKey: KXMRDHPZQHAXML-KYZUINATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylic acid
• Synonyms: trans 4-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid; trans-4-(Boc-amino)cyclohexanecarboxylic acid; trans-4-[(N-tert-butoxycarbonyl)amino]-1-cyclohexanecarboxylic acid; Boc-trans-4-aminocyclohexane-1-carboxylic acid; trans-4-(Boc-Amino)cyclohexanecarboxylic acid; 反式-4-叔丁氧羰酰胺环己羧酸

Database IDs

• CAS Number: 53292-89-0
• MDL Number: MFCD01862293
• Beilstein Number: 7641071
• PubChem SID: 24889275; 161001791
• PubChem CID: 2755996

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.9253504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30738303
• LogD (pH = 7.4): -1.3116564
• Log P: 1.8886535
• Molar Refractivity: 62.0459 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 75.63 Å^2

PROPERTIES

Physical Property

• Apperance: white crystal
• Melting Point: 183°C

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: >95%; >98%，no cis; ≥98.0% (TLC); 98%
• Empirical Formula (Hill Notation): C12H21NO4

DETAILS

Sigma Aldrich - 89798

Packaging
500 mg in poly bottle