methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

C20H17N3O4 — CID 113189370

IUPACmethyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)c1
InChIInChI=1S/C20H17N3O4/c1-27-20(26)14-3-2-4-17(9-14)23-12-15(10-18(23)24)19(25)22-16-7-5-13(11-21)6-8-16/h2-9,15H,10,12H2,1H3,(H,22,25)
InChIKeyBSVZYKSNPOPJOY-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.34
Rot. Bonds4

About methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 113189370) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
PubChem CID113189370
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)c1
InChIInChI=1S/C20H17N3O4/c1-27-20(26)14-3-2-4-17(9-14)23-12-15(10-18(23)24)19(25)22-16-7-5-13(11-21)6-8-16/h2-9,15H,10,12H2,1H3,(H,22,25)
InChIKeyBSVZYKSNPOPJOY-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

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Related Compounds

methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192036
(3S)-N-(4-cyanophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892565
methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189318
methyl 3-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189320
methyl 4-[[1-(3-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 42946684
N-(4-bromophenyl)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191931
methyl 3-[4-[(2,5-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189351
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
methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate
CID 46569344
(3R)-N-(4-methylphenyl)-1-[3-[(4-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95058194

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (CID 113189370) is methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)c1.
What is the InChIKey of methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is BSVZYKSNPOPJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-27-20(26)14-3-2-4-17(9-14)23-12-15(10-18(23)24)19(25)22-16-7-5-13(11-21)6-8-16/h2-9,15H,10,12H2,1H3,(H,22,25).
What are the key properties of methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]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-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 113189370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).