3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid

C15H19FN2O3 — CID 107400276

IUPAC3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
SMILESCCN(CC1CCC1)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H19FN2O3/c1-2-18(9-10-4-3-5-10)15(21)17-13-8-11(14(19)20)6-7-12(13)16/h6-8,10H,2-5,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyUEUYURXGQLCLKK-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.18
Rot. Bonds5

About 3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid

3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid (PubChem CID 107400276) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
PubChem CID107400276
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
SMILESCCN(CC1CCC1)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H19FN2O3/c1-2-18(9-10-4-3-5-10)15(21)17-13-8-11(14(19)20)6-7-12(13)16/h6-8,10H,2-5,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyUEUYURXGQLCLKK-UHFFFAOYSA-N
XLogP3.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-3-fluorobenzoic acid
CID 107400146
3-[[ethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196363
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107400204
5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 107400253
3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335
4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63859708
2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-5-hydroxybenzoic acid
CID 63956066
2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107400209
3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
CID 61207097
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
4-fluoro-3-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61190333
4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223434

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid (CID 107400276) is 3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid is CCN(CC1CCC1)C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid?
The InChIKey is UEUYURXGQLCLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-2-18(9-10-4-3-5-10)15(21)17-13-8-11(14(19)20)6-7-12(13)16/h6-8,10H,2-5,9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid?
3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid has a molecular weight of 294.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 107400276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).