4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid

C15H19FN2O3 — CID 107796201

IUPAC4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid
SMILESCC(C)N(CC1CC1)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H19FN2O3/c1-9(2)18(8-10-3-4-10)15(21)17-11-5-6-12(14(19)20)13(16)7-11/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNILXQJTXMALEAE-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.18
Rot. Bonds5

About 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid

4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid (PubChem CID 107796201) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid
PubChem CID107796201
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid
SMILESCC(C)N(CC1CC1)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H19FN2O3/c1-9(2)18(8-10-3-4-10)15(21)17-11-5-6-12(14(19)20)13(16)7-11/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNILXQJTXMALEAE-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-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid
CID 63190120
5-bromo-2-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073503
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61193998
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 107796357
4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid
CID 115485480
4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid
CID 115485485
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194
4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796191
2-fluoro-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 107795694

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid (CID 107796201) is 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid is CC(C)N(CC1CC1)C(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid?
The InChIKey is NILXQJTXMALEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-9(2)18(8-10-3-4-10)15(21)17-11-5-6-12(14(19)20)13(16)7-11/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid?
4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-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 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 107796201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).