2-[(1S,2S)-2-amino-2-(methoxycarbonyl)cyclopropyl]acetic acid hydrochloride

• ChemBase ID: 280886
• Molecular Formular: C7H12ClNO4
• Molecular Mass: 209.62748
• Monoisotopic Mass: 209.04548555
• SMILES: [C@]1([C@@H](C1)CC(=O)O)(C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)[C@]1(N)C[C@H]1CC(=O)O.Cl
• InChI: InChI=1S/C7H11NO4.ClH/c1-12-6(11)7(8)3-4(7)2-5(9)10;/h4H,2-3,8H2,1H3,(H,9,10);1H/t4-,7+;/m1./s1
• InChIKey: WBNVZLBIFYAHQU-RERZVJIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S)-2-amino-2-(methoxycarbonyl)cyclopropyl]acetic acid hydrochloride
• IUPAC Traditional name: [(1S,2S)-2-amino-2-(methoxycarbonyl)cyclopropyl]acetic acid hydrochloride
• Synonyms: [(1S,2S)-2-amino-2-(methoxycarbonyl)cyclopropyl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD09971745
• PubChem SID: 180666417
• PubChem CID: 43810894

CALCULATED PROPERTIES

• Acid pKa: 3.8390908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0667474
• LogD (pH = 7.4): -3.3843517
• Log P: -3.0753412
• Molar Refractivity: 38.7615 cm^3
• Polarizability: 15.839721 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.662

Product Information

• Purity: 95%