5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid

C15H19FN2O3 — CID 61442800

IUPAC5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
SMILESCCCCN(C(=O)Nc1ccc(F)c(C(=O)O)c1)C1CC1
InChIInChI=1S/C15H19FN2O3/c1-2-3-8-18(11-5-6-11)15(21)17-10-4-7-13(16)12(9-10)14(19)20/h4,7,9,11H,2-3,5-6,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyCISVATCHECKTAP-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.32
Rot. Bonds6

About 5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid

5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid (PubChem CID 61442800) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
PubChem CID61442800
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
SMILESCCCCN(C(=O)Nc1ccc(F)c(C(=O)O)c1)C1CC1
InChIInChI=1S/C15H19FN2O3/c1-2-3-8-18(11-5-6-11)15(21)17-10-4-7-13(16)12(9-10)14(19)20/h4,7,9,11H,2-3,5-6,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyCISVATCHECKTAP-UHFFFAOYSA-N
XLogP3.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[butyl(cyclopropyl)carbamoyl]amino]-5-fluorobenzoic acid
CID 61443329
4-[[cyclopropyl(propyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 61194740
2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61193998
4-[[cyclopropyl(propyl)carbamoyl]amino]-2-methoxybenzoic acid
CID 107209379
4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796191
3-[cyclopropyl-[(3-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61191910
5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid
CID 67038647
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61201200
5-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 102865413
3-[cyclopropyl-[(3-fluoro-4-methoxyphenyl)carbamoyl]amino]propanoic acid
CID 61199769
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194

Frequently Asked Questions

What is the IUPAC name of 5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid (CID 61442800) is 5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid is CCCCN(C(=O)Nc1ccc(F)c(C(=O)O)c1)C1CC1.
What is the InChIKey of 5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid?
The InChIKey is CISVATCHECKTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-2-3-8-18(11-5-6-11)15(21)17-10-4-7-13(16)12(9-10)14(19)20/h4,7,9,11H,2-3,5-6,8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid?
5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid has a molecular weight of 294.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 61442800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).