5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid

C16H22N2O3 — CID 114548981

IUPAC5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)NC2CCC(C)(C)C2)cc1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-10-4-5-11(8-13(10)14(19)20)17-15(21)18-12-6-7-16(2,3)9-12/h4-5,8,12H,6-7,9H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyMCDGAYASGBGDRG-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.39
Rot. Bonds3

About 5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid

5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid (PubChem CID 114548981) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid
PubChem CID114548981
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)NC2CCC(C)(C)C2)cc1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-10-4-5-11(8-13(10)14(19)20)17-15(21)18-12-6-7-16(2,3)9-12/h4-5,8,12H,6-7,9H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyMCDGAYASGBGDRG-UHFFFAOYSA-N
XLogP3.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid?
The IUPAC name of 5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid (CID 114548981) is 5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid is Cc1ccc(NC(=O)NC2CCC(C)(C)C2)cc1C(=O)O.
What is the InChIKey of 5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid?
The InChIKey is MCDGAYASGBGDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-4-5-11(8-13(10)14(19)20)17-15(21)18-12-6-7-16(2,3)9-12/h4-5,8,12H,6-7,9H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid?
5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethylcyclopentyl)carbamoylamino]-2-methylbenzoic acid is sourced from PubChem (CID 114548981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).