(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 38433
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: C1CC=C[C@@H]([C@@H]1C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1C=CCC[C@H]1C(=O)O
• InChI: InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h5,7-9H,4,6H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1
• InChIKey: QWRRLPZJKAWOFL-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: (1R,2S)-2-[(tert-butoxycarbonyl)amino]cyclohex-3-ene-1-carboxylic acid
• Synonyms: N-Boc-cis-2-amino-3-cyclohexene-1-carboxylic acid; (±)-cis-2-(Boc-amino)-3-cyclohexene-1-carboxylic acid; (1R,2S)-Boc-2-aminocyclohex-3-ene-carboxylic acid; N-Boc-顺式-2-氨基-3-环己烯-1-羧酸; (±)-顺式-2-(Boc-氨基)-3-环己烯-1-羧酸

Database IDs

• CAS Number: 233600-33-4
• MDL Number: MFCD09750520
• Beilstein Number: 8320649
• PubChem SID: 161001740
• PubChem CID: 11622843

CALCULATED PROPERTIES

• Acid pKa: 4.468191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.76952136
• LogD (pH = 7.4): -0.995976
• Log P: 1.8385469
• Molar Refractivity: 62.8545 cm^3
• Polarizability: 24.33375 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• 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: ≥97.0%; ≥97.0% (TLC); 97.0-103.0% (T)
• Empirical Formula (Hill Notation): C12H19NO4

DETAILS

Sigma Aldrich - 713872

Packaging
500 mg in glass bottle