N-[(2S)-heptan-2-yl]formamide

• ChemBase ID: 2764
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: CCCCC[C@H](C)NC=O
• Canonical SMILES: C[C@H](NC=O)CCCCC
• InChI: InChI=1S/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m0/s1
• InChIKey: GFVRKPKAQHTAQK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-heptan-2-yl]formamide
• IUPAC Traditional name: N-[(2S)-heptan-2-yl]formamide
• Synonyms: (R)-N-(1-Methyl-Hexyl)-Formamide

Database IDs

• PubChem SID: 160966212; 46505344
• PubChem CID: 5289037

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.768482
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7742995
• LogD (pH = 7.4): 1.7743003
• Log P: 1.7743005
• Molar Refractivity: 42.3665 cm^3
• Polarizability: 16.67138 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.98
• LOG S: -1.76
• Solubility (Water): 2.49e+00 g/l

DETAILS

DrugBank - DB03061

Drug information: experimental