4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid

C13H15ClN2O3 — CID 113467373

IUPAC4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
SMILESCC1CC(NC(=O)Nc2cc(C(=O)O)ccc2Cl)C1
InChIInChI=1S/C13H15ClN2O3/c1-7-4-9(5-7)15-13(19)16-11-6-8(12(17)18)2-3-10(11)14/h2-3,6-7,9H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYLVCJOHCWITDRZ-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.96
Rot. Bonds3

About 4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid

4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid (PubChem CID 113467373) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
PubChem CID113467373
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
SMILESCC1CC(NC(=O)Nc2cc(C(=O)O)ccc2Cl)C1
InChIInChI=1S/C13H15ClN2O3/c1-7-4-9(5-7)15-13(19)16-11-6-8(12(17)18)2-3-10(11)14/h2-3,6-7,9H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYLVCJOHCWITDRZ-UHFFFAOYSA-N
XLogP2.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
CID 62415793
4-chloro-3-[(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 24688502
2-chloro-6-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467374
4-chloro-3-[(2-methoxycyclopentyl)carbamoylamino]benzoic acid
CID 62088259
4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61198764
4-chloro-3-(cyclopropylcarbamoylamino)-N-methylbenzamide
CID 47223819
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
2-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467363
3-bromo-4-chloro-N-(3-methylcyclobutyl)benzamide
CID 103842108
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
3-[(3-methylcyclobutyl)carbamoyl]benzoic acid
CID 115910449
4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 62410543

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid (CID 113467373) is 4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid is CC1CC(NC(=O)Nc2cc(C(=O)O)ccc2Cl)C1.
What is the InChIKey of 4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid?
The InChIKey is YLVCJOHCWITDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-7-4-9(5-7)15-13(19)16-11-6-8(12(17)18)2-3-10(11)14/h2-3,6-7,9H,4-5H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid?
4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid has a molecular weight of 282.73 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 113467373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).