4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid

C13H14FNO3 — CID 120530218

IUPAC4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2cc(C(=O)O)ccc2F)CCC1
InChIInChI=1S/C13H14FNO3/c1-13(5-2-6-13)12(18)15-10-7-8(11(16)17)3-4-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyYZWXQJPKVHHKCW-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.65
Rot. Bonds3

About 4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid

4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid (PubChem CID 120530218) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid
PubChem CID120530218
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2cc(C(=O)O)ccc2F)CCC1
InChIInChI=1S/C13H14FNO3/c1-13(5-2-6-13)12(18)15-10-7-8(11(16)17)3-4-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyYZWXQJPKVHHKCW-UHFFFAOYSA-N
XLogP2.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-fluoro-5-sulfamoylphenyl)-1-methylcyclohexane-1-carboxamide
CID 106828727
3-[[1-(benzenesulfonyl)cyclopentanecarbonyl]amino]-4-fluorobenzoic acid
CID 75414478
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
CID 115447773
3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid
CID 79834911
N-(5-carbamoyl-2-fluorophenyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119727613
5-fluoro-2-[(1-methylcyclohexanecarbonyl)amino]benzoic acid
CID 106826165
4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209943
4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid
CID 122108112
N-(5-fluoro-2-sulfanylphenyl)-1-methylcyclohexane-1-carboxamide
CID 22956373
N-(2-fluoro-5-methylphenyl)-1-hydroxycyclobutane-1-carboxamide
CID 126774295
3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
CID 79810234

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid (CID 120530218) is 4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid is CC1(C(=O)Nc2cc(C(=O)O)ccc2F)CCC1.
What is the InChIKey of 4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid?
The InChIKey is YZWXQJPKVHHKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-13(5-2-6-13)12(18)15-10-7-8(11(16)17)3-4-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid?
4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid has a molecular weight of 251.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid is sourced from PubChem (CID 120530218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).