(3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide

C20H22N4O3 — CID 94477713

IUPAC(3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC[C@H](C(=O)Nc3cccc(NC(N)=O)c3)C2=O)cc1C
InChIInChI=1S/C20H22N4O3/c1-12-6-7-16(10-13(12)2)24-9-8-17(19(24)26)18(25)22-14-4-3-5-15(11-14)23-20(21)27/h3-7,10-11,17H,8-9H2,1-2H3,(H,22,25)(H3,21,23,27)/t17-/m1/s1
InChIKeyDCLITLDQRUMZOC-QGZVFWFLSA-N
MW366.42 g/mol
LogP2.79
Rot. Bonds4

About (3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide

(3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 94477713) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID94477713
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC[C@H](C(=O)Nc3cccc(NC(N)=O)c3)C2=O)cc1C
InChIInChI=1S/C20H22N4O3/c1-12-6-7-16(10-13(12)2)24-9-8-17(19(24)26)18(25)22-14-4-3-5-15(11-14)23-20(21)27/h3-7,10-11,17H,8-9H2,1-2H3,(H,22,25)(H3,21,23,27)/t17-/m1/s1
InChIKeyDCLITLDQRUMZOC-QGZVFWFLSA-N
XLogP2.79
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 60565902
N-(3-fluorophenyl)-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 46159323
4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 124698156
1-(4-fluoro-3-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 42863497
(3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 93330510
4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229691
(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 124690681
1-(3,4-dimethylphenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide
CID 51124677
(3S)-N-(3-acetamidophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438889
1-(3-chlorophenyl)-N-[3-(ethylaminomethyl)phenyl]-2-oxopyrrolidine-3-carboxamide
CID 119438316
(3R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124695032
N-(5-amino-2-methylphenyl)-1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 120568728

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide (CID 94477713) is (3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC[C@H](C(=O)Nc3cccc(NC(N)=O)c3)C2=O)cc1C.
What is the InChIKey of (3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is DCLITLDQRUMZOC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12-6-7-16(10-13(12)2)24-9-8-17(19(24)26)18(25)22-14-4-3-5-15(11-14)23-20(21)27/h3-7,10-11,17H,8-9H2,1-2H3,(H,22,25)(H3,21,23,27)/t17-/m1/s1.
What are the key properties of (3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide?
(3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94477713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).