4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid

C12H13FN2O3 — CID 62410543

IUPAC4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
SMILESCC1CC1NC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H13FN2O3/c1-6-4-9(6)14-12(18)15-10-5-7(11(16)17)2-3-8(10)13/h2-3,5-6,9H,4H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyDOXOVNOHRUVZQP-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.05
Rot. Bonds3

About 4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid

4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid (PubChem CID 62410543) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
PubChem CID62410543
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
SMILESCC1CC1NC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H13FN2O3/c1-6-4-9(6)14-12(18)15-10-5-7(11(16)17)2-3-8(10)13/h2-3,5-6,9H,4H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyDOXOVNOHRUVZQP-UHFFFAOYSA-N
XLogP2.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61190333
4-fluoro-3-(piperidin-4-ylcarbamoylamino)benzoic acid
CID 61402803
4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63859708
4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223434
4-fluoro-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043893
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 107814156
3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61202693
3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 63996542
4-fluoro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067490
3-[[ethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196363

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid (CID 62410543) is 4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid is CC1CC1NC(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid?
The InChIKey is DOXOVNOHRUVZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-6-4-9(6)14-12(18)15-10-5-7(11(16)17)2-3-8(10)13/h2-3,5-6,9H,4H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid?
4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid has a molecular weight of 252.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 62410543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).