4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid

C14H17N3O4 — CID 63663220

IUPAC4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NC1CCC(=O)NC1
InChIInChI=1S/C14H17N3O4/c1-8-2-3-9(13(19)20)6-11(8)17-14(21)16-10-4-5-12(18)15-7-10/h2-3,6,10H,4-5,7H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyUSBMDWJEDWKSFX-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.09
Rot. Bonds3

About 4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid

4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 63663220) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
PubChem CID63663220
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NC1CCC(=O)NC1
InChIInChI=1S/C14H17N3O4/c1-8-2-3-9(13(19)20)6-11(8)17-14(21)16-10-4-5-12(18)15-7-10/h2-3,6,10H,4-5,7H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyUSBMDWJEDWKSFX-UHFFFAOYSA-N
XLogP1.09
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea
CID 76593362
3-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid
CID 63662325
3-amino-4-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 63662752
2-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63661272
4-hydrazinyl-3-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 63662542
3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid
CID 103429074
4-chloro-3-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 113256480
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid
CID 61182175
4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61198764
2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 104833710
2-fluoro-6-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63663402
3-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 62491778

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid (CID 63663220) is 4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)NC1CCC(=O)NC1.
What is the InChIKey of 4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is USBMDWJEDWKSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8-2-3-9(13(19)20)6-11(8)17-14(21)16-10-4-5-12(18)15-7-10/h2-3,6,10H,4-5,7H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63663220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).