methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate

C21H23N3O4 — CID 42099038

IUPACmethyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H]2CCC(=O)N(Cc3ccccn3)C2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-21(27)16-7-5-15(6-8-16)12-23-20(26)17-9-10-19(25)24(13-17)14-18-4-2-3-11-22-18/h2-8,11,17H,9-10,12-14H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyWQQCYURXCFRCOD-QGZVFWFLSA-N
MW381.43 g/mol
LogP1.92
Rot. Bonds6

About methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate

methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate (PubChem CID 42099038) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate
PubChem CID42099038
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H]2CCC(=O)N(Cc3ccccn3)C2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-21(27)16-7-5-15(6-8-16)12-23-20(26)17-9-10-19(25)24(13-17)14-18-4-2-3-11-22-18/h2-8,11,17H,9-10,12-14H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyWQQCYURXCFRCOD-QGZVFWFLSA-N
XLogP1.92
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

4-[[[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136589
methyl 4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 51940737
(3S)-N-(2-methylsulfanylethyl)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 42595323
(3R)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 97151949
(3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 25288040
(3R)-6-oxo-1-(pyridin-2-ylmethyl)-N-(2-pyridin-3-yloxyethyl)piperidine-3-carboxamide
CID 42199281
methyl 3-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 51940747
N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 45169229
1-[(2-methoxyphenyl)methyl]-6-oxo-N-(4-pyridin-2-ylbutyl)piperidine-3-carboxamide
CID 45220426
methyl 4-chloro-3-[[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 55811455
methyl 4-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]benzoate
CID 51355167
1-[(4-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 45234331

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate (CID 42099038) is methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H]2CCC(=O)N(Cc3ccccn3)C2)cc1.
What is the InChIKey of methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate?
The InChIKey is WQQCYURXCFRCOD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-21(27)16-7-5-15(6-8-16)12-23-20(26)17-9-10-19(25)24(13-17)14-18-4-2-3-11-22-18/h2-8,11,17H,9-10,12-14H2,1H3,(H,23,26)/t17-/m1/s1.
What are the key properties of methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate?
methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate has a molecular weight of 381.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(3R)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 42099038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).