(1r,4r)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid

• ChemBase ID: 38515
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: C1[C@H](CC[C@@H](C1)C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO4/c24-21(25)14-9-11-15(12-10-14)23-22(26)27-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,14-15,20H,9-13H2,(H,23,26)(H,24,25)/t14-,15-
• InChIKey: RIZQTCLNVHZQOO-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
• Synonyms: trans-4-(Fmoc-amino)cyclohexanecarboxylic acid; trans-4-(fluorenylmethoxycarbonylamino)cyclohexanecarboxylic acid; Fmoc-trans-4-aminocyclohexane-1-carboxylic acid; 反-4-Fmoc-氨基环己烷甲酸

Database IDs

• CAS Number: 147900-46-7
• MDL Number: MFCD01862343
• Beilstein Number: 8455175
• PubChem SID: 24888078; 161001822
• PubChem CID: 2756173

CALCULATED PROPERTIES

• Acid pKa: 4.17369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6769683
• LogD (pH = 7.4): 0.9694
• Log P: 4.0205846
• Molar Refractivity: 101.2527 cm^3
• Polarizability: 40.633385 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C22H23NO4

DETAILS

Sigma Aldrich - 83067

Packaging
500 mg in poly tube