methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate

C14H16N2O4 — CID 168693266

IUPACmethyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCNC(=O)c1ccc(N2CC(C(=O)OC)CC2=O)cc1
InChIInChI=1S/C14H16N2O4/c1-15-13(18)9-3-5-11(6-4-9)16-8-10(7-12(16)17)14(19)20-2/h3-6,10H,7-8H2,1-2H3,(H,15,18)
InChIKeyGXUNSHHWKMUVQK-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.57
Rot. Bonds3

About methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693266) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168693266
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCNC(=O)c1ccc(N2CC(C(=O)OC)CC2=O)cc1
InChIInChI=1S/C14H16N2O4/c1-15-13(18)9-3-5-11(6-4-9)16-8-10(7-12(16)17)14(19)20-2/h3-6,10H,7-8H2,1-2H3,(H,15,18)
InChIKeyGXUNSHHWKMUVQK-UHFFFAOYSA-N
XLogP0.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 134112418
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693290
methyl 5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 10084873
methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate
CID 50879682
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl 1-[4-[acetyl(methyl)amino]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693024
methyl 5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 10446211
methyl 1-(6-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694752
methyl 5-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-3-carboxylate
CID 168694718

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 168693266) is methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate is CNC(=O)c1ccc(N2CC(C(=O)OC)CC2=O)cc1.
What is the InChIKey of methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GXUNSHHWKMUVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-15-13(18)9-3-5-11(6-4-9)16-8-10(7-12(16)17)14(19)20-2/h3-6,10H,7-8H2,1-2H3,(H,15,18).
What are the key properties of methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).