4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid

C14H17FN2O3 — CID 63859708

IUPAC4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
SMILESCC1CC1CN(C)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H17FN2O3/c1-8-5-10(8)7-17(2)14(20)16-12-6-9(13(18)19)3-4-11(12)15/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLEYMDQJHJLTZTL-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.64
Rot. Bonds4

About 4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid

4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid (PubChem CID 63859708) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
PubChem CID63859708
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
SMILESCC1CC1CN(C)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H17FN2O3/c1-8-5-10(8)7-17(2)14(20)16-12-6-9(13(18)19)3-4-11(12)15/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLEYMDQJHJLTZTL-UHFFFAOYSA-N
XLogP2.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[ethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196363
4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63859698
2-fluoro-6-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63860051
4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 61198056
4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 62410543
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 107400276
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426143
4-fluoro-3-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
CID 61203150
4-fluoro-3-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61190333
N-(5-amino-2-fluorophenyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]acetamide
CID 55257085

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid (CID 63859708) is 4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid is CC1CC1CN(C)C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid?
The InChIKey is LEYMDQJHJLTZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-8-5-10(8)7-17(2)14(20)16-12-6-9(13(18)19)3-4-11(12)15/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid?
4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid has a molecular weight of 280.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63859708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).