2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid

C14H17N3O4 — CID 106258105

IUPAC2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCc1cccc(NC(=O)NC2CCN(C)C2=O)c1C(=O)O
InChIInChI=1S/C14H17N3O4/c1-8-4-3-5-9(11(8)13(19)20)15-14(21)16-10-6-7-17(2)12(10)18/h3-5,10H,6-7H2,1-2H3,(H,19,20)(H2,15,16,21)
InChIKeyJVDUOMWOOTWXQK-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.05
Rot. Bonds3

About 2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid

2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 106258105) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
PubChem CID106258105
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCc1cccc(NC(=O)NC2CCN(C)C2=O)c1C(=O)O
InChIInChI=1S/C14H17N3O4/c1-8-4-3-5-9(11(8)13(19)20)15-14(21)16-10-6-7-17(2)12(10)18/h3-5,10H,6-7H2,1-2H3,(H,19,20)(H2,15,16,21)
InChIKeyJVDUOMWOOTWXQK-UHFFFAOYSA-N
XLogP1.05
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 124606992
4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258149
4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258228
1-(2,3-dimethylphenyl)-3-[1-(3,5-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea
CID 71838784
2-bromo-3-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 103855167
1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 106257725
2-acetamido-6-methylbenzoic acid
CID 2801400
1-(2-chloro-4,6-dimethylphenyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 72914943
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-6-methylbenzoic acid
CID 114679454
2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258332
1-(6-chloro-8-methylquinolin-5-yl)-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
CID 95774160
2-[(2-aminocyclopentanecarbonyl)amino]-6-methylbenzoic acid
CID 64851456

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid (CID 106258105) is 2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid is Cc1cccc(NC(=O)NC2CCN(C)C2=O)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is JVDUOMWOOTWXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8-4-3-5-9(11(8)13(19)20)15-14(21)16-10-6-7-17(2)12(10)18/h3-5,10H,6-7H2,1-2H3,(H,19,20)(H2,15,16,21).
What are the key properties of 2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 106258105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).