methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate

C17H22N2O4 — CID 168692876

IUPACmethyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccccc2C(=O)NC(C)(C)C)C1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)18-15(21)12-7-5-6-8-13(12)19-10-11(9-14(19)20)16(22)23-4/h5-8,11H,9-10H2,1-4H3,(H,18,21)
InChIKeyLIJPDCRGWJQPCO-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.74
Rot. Bonds3

About methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168692876) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168692876
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccccc2C(=O)NC(C)(C)C)C1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)18-15(21)12-7-5-6-8-13(12)19-10-11(9-14(19)20)16(22)23-4/h5-8,11H,9-10H2,1-4H3,(H,18,21)
InChIKeyLIJPDCRGWJQPCO-UHFFFAOYSA-N
XLogP1.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-amino-2-oxopyrrolidin-1-yl)-N-tert-butylbenzamide
CID 168699033
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-N-tert-butylbenzamide
CID 168659058
S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704615
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884
methyl 1-[2-(1-hydroxyethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692598
methyl 5-oxo-1-(2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 168692995
methyl 1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50878785

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 168692876) is methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccccc2C(=O)NC(C)(C)C)C1.
What is the InChIKey of methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LIJPDCRGWJQPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)18-15(21)12-7-5-6-8-13(12)19-10-11(9-14(19)20)16(22)23-4/h5-8,11H,9-10H2,1-4H3,(H,18,21).
What are the key properties of methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168692876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).