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

• ChemBase ID: 144612
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: CC(C)(C)OC(=O)N[C@H]1C=CC[C@H]1C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1C=CC[C@H]1C(=O)O
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7(8)9(13)14/h4,6-8H,5H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m1/s1
• InChIKey: OLAXDULTGCDONC-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclopent-3-ene-1-carboxylic acid
• IUPAC Traditional name: (1R,2S)-2-[(tert-butoxycarbonyl)amino]cyclopent-3-ene-1-carboxylic acid
• Synonyms: N-Boc-cis-2-amino-3-cyclopentene-1-carboxylic acid; (±)-cis-2-(Boc-amino)-3-cyclopentene-1-carboxylic acid; N-Boc-顺式-2-氨基-3-环戊烯羧酸; (±)-顺式-2-(Boc-氨基)-3-环戊烯羧酸

Database IDs

• CAS Number: 959746-05-5
• Beilstein Number: 11227370
• PubChem SID: 162238824
• PubChem CID: 23659269

CALCULATED PROPERTIES

• Acid pKa: 4.398316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2608411
• LogD (pH = 7.4): -1.4953219
• Log P: 1.3939781
• Molar Refractivity: 58.2535 cm^3
• Polarizability: 22.50623 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥96.5% (HPLC); 97.5-102.5% (T); 98%
• Empirical Formula (Hill Notation): C11H17NO4

DETAILS

Sigma Aldrich - 713813

Packaging
500 mg in glass bottle