2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid

C13H14FNO3 — CID 115165352

IUPAC2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(N(C)C(=O)C2CC2C(=O)O)ccc1F
InChIInChI=1S/C13H14FNO3/c1-7-5-8(3-4-11(7)14)15(2)12(16)9-6-10(9)13(17)18/h3-5,9-10H,6H2,1-2H3,(H,17,18)
InChIKeyJKANZBSMXCKIRV-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.82
Rot. Bonds3

About 2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid

2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 115165352) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID115165352
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(N(C)C(=O)C2CC2C(=O)O)ccc1F
InChIInChI=1S/C13H14FNO3/c1-7-5-8(3-4-11(7)14)15(2)12(16)9-6-10(9)13(17)18/h3-5,9-10H,6H2,1-2H3,(H,17,18)
InChIKeyJKANZBSMXCKIRV-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221370
2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115165374
1-N,4-N-bis(3,4-difluorophenyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 167980780
3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid
CID 115181260
4-amino-N-(4-fluoro-3-methylphenyl)-N,2,2-trimethylbutanamide
CID 115156948
2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83931121
methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate
CID 115174602
(1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962361
cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114091785
3-[(3-fluorophenyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550637
2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide
CID 115188553
2-(aminomethyl)-N-(4-fluoro-3-methylphenyl)-N-methylbutanamide
CID 115186879

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 115165352) is 2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1cc(N(C)C(=O)C2CC2C(=O)O)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is JKANZBSMXCKIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-7-5-8(3-4-11(7)14)15(2)12(16)9-6-10(9)13(17)18/h3-5,9-10H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115165352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).