methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C20H17N3O4 — CID 113192036

IUPACmethyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(C#N)cc3)C2)c1
InChIInChI=1S/C20H17N3O4/c1-27-20(26)14-3-2-4-16(9-14)22-19(25)15-10-18(24)23(12-15)17-7-5-13(11-21)6-8-17/h2-9,15H,10,12H2,1H3,(H,22,25)
InChIKeyCCMUUGFVMIBKTO-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.34
Rot. Bonds4

About methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 113192036) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID113192036
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(C#N)cc3)C2)c1
InChIInChI=1S/C20H17N3O4/c1-27-20(26)14-3-2-4-16(9-14)22-19(25)15-10-18(24)23(12-15)17-7-5-13(11-21)6-8-17/h2-9,15H,10,12H2,1H3,(H,22,25)
InChIKeyCCMUUGFVMIBKTO-UHFFFAOYSA-N
XLogP2.34
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189370
(3R)-N-(3-cyanophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9245456
ethyl 4-[4-[(3-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190636
methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate
CID 46569344
methyl 3-[[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113187822
methyl 3-[[5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 46586528
methyl 3-[(5-oxo-1-pyridin-3-ylpyrrolidine-3-carbonyl)amino]benzoate
CID 110684590
methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113185952
3-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 95180907
N-(4-cyanophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3620424
ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192053
ethyl 4-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190637

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 113192036) is methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(C#N)cc3)C2)c1.
What is the InChIKey of methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is CCMUUGFVMIBKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-27-20(26)14-3-2-4-16(9-14)22-19(25)15-10-18(24)23(12-15)17-7-5-13(11-21)6-8-17/h2-9,15H,10,12H2,1H3,(H,22,25).
What are the key properties of methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 363.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 113192036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).