methyl (1S,3R)-3-amino-2,2-dimethylcyclobutane-1-carboxylate

• ChemBase ID: 65261
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N[C@H]1C([C@H](C1)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@H](C1(C)C)N
• InChI: InChI=1S/C8H15NO2/c1-8(2)5(4-6(8)9)7(10)11-3/h5-6H,4,9H2,1-3H3/t5-,6-/m1/s1
• InChIKey: VUSQBNNLIDLIBW-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,3R)-3-amino-2,2-dimethylcyclobutane-1-carboxylate
• IUPAC Traditional name: methyl (1S,3R)-3-amino-2,2-dimethylcyclobutane-1-carboxylate
• Synonyms: 3-Amino-2,2-dimethylcyclobutanecarboxylic acid

Database IDs

• CAS Number: 783260-98-0
• MDL Number: MFCD19441794
• PubChem SID: 162031000
• PubChem CID: 66521753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6197135
• LogD (pH = 7.4): -2.0152457
• Log P: 0.39628658
• Molar Refractivity: 41.6097 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%