1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

C13H14FNO3 — CID 62095074

IUPAC1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C13H14FNO3/c1-15(8-9-2-4-10(14)5-3-9)11(16)13(6-7-13)12(17)18/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyYFDBWXDMSDDDET-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.65
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62095074) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62095074
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C13H14FNO3/c1-15(8-9-2-4-10(14)5-3-9)11(16)13(6-7-13)12(17)18/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyYFDBWXDMSDDDET-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
4-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
2-[(2-Fluorophenyl)methyl]-4,4-dimethylisoxazolidine-3,5-dione
CID 12811050
N-(4-fluorobenzyl)-N-methylcyclopropanecarboxamide
CID 40197379
N,1-dimethyl-N-[(2,3,5-trifluorophenyl)methyl]cyclopropane-1-carboxamide
CID 121446661
3-[Benzyl(methyl)amino]propanoic acid
CID 15147385
1-((2,6-Difluorophenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 17823352
1-Benzyl-2-oxopyrrolidine-3-carboxylic acid
CID 22560210
3-(N-benzylacetamido)propanoic acid
CID 39244626
1-(2-Fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 16896687
3-[(3,4-Difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid
CID 75383614
3-[Cyclopropanecarbonyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid
CID 84589132

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 62095074) is 1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YFDBWXDMSDDDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-15(8-9-2-4-10(14)5-3-9)11(16)13(6-7-13)12(17)18/h2-5H,6-8H2,1H3,(H,17,18).
What are the key properties of 1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62095074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).