4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid

C12H13FN2O3 — CID 107795723

IUPAC4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
SMILESO=C(NCC1CC1)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H13FN2O3/c13-10-5-8(3-4-9(10)11(16)17)15-12(18)14-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17)(H2,14,15,18)
InChIKeyQFJCBIBDAWXEHP-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.06
Rot. Bonds4

About 4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid

4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid (PubChem CID 107795723) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
PubChem CID107795723
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
SMILESO=C(NCC1CC1)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H13FN2O3/c13-10-5-8(3-4-9(10)11(16)17)15-12(18)14-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17)(H2,14,15,18)
InChIKeyQFJCBIBDAWXEHP-UHFFFAOYSA-N
XLogP2.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopropylmethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61181096
5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61199881
4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
CID 107796038
2-fluoro-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 114002321
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706
5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
CID 61197047
2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 103925741
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid
CID 107796479
4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
CID 107795716
4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid
CID 114002377
5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61183183

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid?
The IUPAC name of 4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid (CID 107795723) is 4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid?
The canonical SMILES for 4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid is O=C(NCC1CC1)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid?
The InChIKey is QFJCBIBDAWXEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-10-5-8(3-4-9(10)11(16)17)15-12(18)14-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid?
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid has a molecular weight of 252.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 107795723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).