(3S,4S)-4-amino-1-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 308718
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: N1(C[C@@H]([C@H](C1)O)N)C(C)C
• Canonical SMILES: CC(N1C[C@@H]([C@H](C1)N)O)C
• InChI: InChI=1S/C7H16N2O/c1-5(2)9-3-6(8)7(10)4-9/h5-7,10H,3-4,8H2,1-2H3/t6-,7-/m0/s1
• InChIKey: QUGVYQWQGIUEHV-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-amino-1-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-amino-1-isopropylpyrrolidin-3-ol
• Synonyms: trans-4-amino-1-isopropyl-3-pyrrolidinol

Database IDs

• CAS Number: 1212301-32-0
• MDL Number: MFCD12198472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.0248437
• LogD (pH = 7.4): -2.7486198
• Log P: -0.57552415
• Molar Refractivity: 40.769 cm^3
• Polarizability: 16.56564 Å^3
• Polar Surface Area: 49.49 Å^2