methyl 3-({[(2S)-pyrrolidin-2-ylmethyl]carbamoyl}amino)benzoate

• ChemBase ID: 866323
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1)NC[C@H]1NCCC1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)NC[C@@H]1CCCN1
• InChI: InChI=1S/C14H19N3O3/c1-20-13(18)10-4-2-5-11(8-10)17-14(19)16-9-12-6-3-7-15-12/h2,4-5,8,12,15H,3,6-7,9H2,1H3,(H2,16,17,19)/t12-/m0/s1
• InChIKey: WWEIKZMUFWKQMF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[(2S)-pyrrolidin-2-ylmethyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 3-({[(2S)-pyrrolidin-2-ylmethyl]carbamoyl}amino)benzoate
• Synonyms: methyl 3-[({[(2S)-pyrrolidin-2-ylmethyl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.147448
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0297644
• LogD (pH = 7.4): -1.6932912
• Log P: 1.2057248
• Molar Refractivity: 76.4553 cm^3
• Polarizability: 28.946394 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -2.49
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5