1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid

C11H10FNO3 — CID 13416183

IUPAC1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)CC1c1ccc(F)cc1
InChIInChI=1S/C11H10FNO3/c12-7-3-1-6(2-4-7)8-5-11(8,9(13)14)10(15)16/h1-4,8H,5H2,(H2,13,14)(H,15,16)
InChIKeyWVOJRZMURIMREU-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.87
Rot. Bonds3

About 1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid

1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 13416183) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID13416183
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)CC1c1ccc(F)cc1
InChIInChI=1S/C11H10FNO3/c12-7-3-1-6(2-4-7)8-5-11(8,9(13)14)10(15)16/h1-4,8H,5H2,(H2,13,14)(H,15,16)
InChIKeyWVOJRZMURIMREU-UHFFFAOYSA-N
XLogP0.87
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Carbamoyl-2-phenylbutanoic acid
CID 561063
2-(Aminomethyl)-3-(4-fluorophenyl)propanoic acid
CID 24265086
trans-(1S,2S)-2-(4-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 94253891
(2R)-3-amino-2-[(4-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 12013696
3-Amino-2-fluoro-3-oxo-2-phenylpropanoic acid
CID 101352221
trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 138980847
(2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid
CID 12013694
Phenylmalonamic acid
CID 12427260
2-Benzyl-3-oxo-beta-alanine
CID 12492947
2-Benzyl-2-methylmalonamic acid
CID 70306177
2-Benzyl-2-fluoro-3-oxo-beta-alanine
CID 258398
2-(Aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid
CID 11368993

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid (CID 13416183) is 1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid is NC(=O)C1(C(=O)O)CC1c1ccc(F)cc1.
What is the InChIKey of 1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is WVOJRZMURIMREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-7-3-1-6(2-4-7)8-5-11(8,9(13)14)10(15)16/h1-4,8H,5H2,(H2,13,14)(H,15,16).
What are the key properties of 1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 223.20 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 13416183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).