1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C16H21ClN2O2 — CID 17081152

IUPAC1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1Cl
InChIInChI=1S/C16H21ClN2O2/c1-10-5-6-12(8-13(10)17)18-15(21)11-7-14(20)19(9-11)16(2,3)4/h5-6,8,11H,7,9H2,1-4H3,(H,18,21)
InChIKeyQMOKHNZCGIWKPH-UHFFFAOYSA-N
MW308.81 g/mol
LogP3.23
Rot. Bonds2

About 1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17081152) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17081152
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1Cl
InChIInChI=1S/C16H21ClN2O2/c1-10-5-6-12(8-13(10)17)18-15(21)11-7-14(20)19(9-11)16(2,3)4/h5-6,8,11H,7,9H2,1-4H3,(H,18,21)
InChIKeyQMOKHNZCGIWKPH-UHFFFAOYSA-N
XLogP3.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-tert-butyl-N-[4-methyl-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 92613386
N-(3-chloro-4-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3098865
N-(3-chloro-4-methylphenyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 17081380
(3S)-N-(4-bromophenyl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 9352311
1-tert-butyl-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081100
1-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2889867
1-tert-butyl-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 6497362
1-tert-butyl-5-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 108762046
1-(4-acetylphenyl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188951
(3R)-N-(3-chloro-4-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7316360
N-(3-chloro-4-methylphenyl)-1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113185059
N-(3-chloro-4-methylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188658

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17081152) is 1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1Cl.
What is the InChIKey of 1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QMOKHNZCGIWKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-10-5-6-12(8-13(10)17)18-15(21)11-7-14(20)19(9-11)16(2,3)4/h5-6,8,11H,7,9H2,1-4H3,(H,18,21).
What are the key properties of 1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 308.81 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17081152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).