methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate

C21H24N2O3 — CID 93490753

IUPACmethyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H24N2O3/c1-26-21(25)18-11-5-6-12-19(18)22-20(24)17-10-7-13-23(15-17)14-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyMFJLJFKCQRYKTP-KRWDZBQOSA-N
MW352.43 g/mol
LogP3.32
Rot. Bonds5

About methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate

methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate (PubChem CID 93490753) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate
PubChem CID93490753
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H24N2O3/c1-26-21(25)18-11-5-6-12-19(18)22-20(24)17-10-7-13-23(15-17)14-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyMFJLJFKCQRYKTP-KRWDZBQOSA-N
XLogP3.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43919883
(3S)-1-benzyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 93490302
1-benzyl-N-(2-chlorophenyl)piperidine-3-carboxamide
CID 43919369
1-benzyl-N-(2-hydroxyphenyl)piperidine-3-carboxamide
CID 60563080
(3S)-1-benzyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 93490464
methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate
CID 93492164
(3R)-1-benzyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 93490668
1-benzyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 43919718
(3R)-1-benzyl-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 93490945
methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate
CID 86878973
ethyl 2-[[(3R)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 93490772
(3S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 92851241

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate (CID 93490753) is methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate?
The InChIKey is MFJLJFKCQRYKTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-21(25)18-11-5-6-12-19(18)22-20(24)17-10-7-13-23(15-17)14-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate?
methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate has a molecular weight of 352.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 93490753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).