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

• ChemBase ID: 38431
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: [C@H]1(CCC[C@@H]1NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7(8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m1/s1
• InChIKey: BUEPEVBYNBQNED-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,2S)-2-[(tert-butoxycarbonyl)amino]cyclopentane-1-carboxylic acid
• Synonyms: N-Boc-cis-2-aminocyclopentanecarboxylic acid; (±)-cis-2-(Boc-amino)cyclopentanecarboxylic acid; (1R,2S)-Boc-2-amino-1-cyclopentanecarboxylic acid; N-Boc-顺式-2-氨基环戊烷羧酸; (±)-顺式-2-(Boc-氨基)环戊烷羧酸

Database IDs

• CAS Number: 136315-70-3
• MDL Number: MFCD09750530
• Beilstein Number: 4906993
• PubChem SID: 161001738
• PubChem CID: 1268160

CALCULATED PROPERTIES

• Acid pKa: 4.457254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5209839
• LogD (pH = 7.4): -1.2432277
• Log P: 1.5999924
• Molar Refractivity: 57.2909 cm^3
• Polarizability: 22.755922 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): C11H19NO4

DETAILS

Sigma Aldrich - 713856

Packaging
500 mg in glass bottle