2-[(1s,4s)-4-{[(tert-butoxy)carbonyl]amino}cyclohexyl]acetic acid

• ChemBase ID: 38478
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C1C[C@@H](CC[C@@H]1CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CC[C@@H](CC1)CC(=O)O
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-6-4-9(5-7-10)8-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+
• InChIKey: IHXBNSUFUFFBRL-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1s,4s)-4-{[(tert-butoxy)carbonyl]amino}cyclohexyl]acetic acid
• IUPAC Traditional name: [(1s,4s)-4-[(tert-butoxycarbonyl)amino]cyclohexyl]acetic acid
• Synonyms: cis-4-(Boc-amino)cyclohexaneacetic acid; cis-[4-(Boc-amino)cyclohexyl]acetic acid; cis 2-(4-{[(tert-butoxy)carbonyl]amino}cyclohexyl)acetic acid; Boc-cis-4-aminocyclohexane acetic acid; 2-(cis-4-((tert-Butoxycarbonyl)amino)cyclohexyl)acetic acid; 顺式-4-(Boc-氨基)环己烷乙酸; 顺式-[4-(Boc-氨基)环己基]乙酸

Database IDs

• CAS Number: 327156-95-6
• MDL Number: MFCD01862296
• PubChem SID: 24886670; 161001785
• PubChem CID: 11253897

CALCULATED PROPERTIES

• Acid pKa: 4.21846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7760246
• LogD (pH = 7.4): -0.9435563
• Log P: 2.077255
• Molar Refractivity: 66.621 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C13H23NO4

DETAILS

Sigma Aldrich - 74272

Packaging
500 mg in poly bottle