1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid

C11H9F2NO3 — CID 174883761

IUPAC1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)C(F)C1(F)c1ccccc1
InChIInChI=1S/C11H9F2NO3/c12-7-10(8(14)15,9(16)17)11(7,13)6-4-2-1-3-5-6/h1-5,7H,(H2,14,15)(H,16,17)
InChIKeyPKKRZAUBBRWYLL-UHFFFAOYSA-N
MW241.19 g/mol
LogP0.76
Rot. Bonds3

About 1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid

1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 174883761) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is 1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid
PubChem CID174883761
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)C(F)C1(F)c1ccccc1
InChIInChI=1S/C11H9F2NO3/c12-7-10(8(14)15,9(16)17)11(7,13)6-4-2-1-3-5-6/h1-5,7H,(H2,14,15)(H,16,17)
InChIKeyPKKRZAUBBRWYLL-UHFFFAOYSA-N
XLogP0.76
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 50.76
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
(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
1-Carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 13416183
3,3,3-Trifluoro-2-hydroxy-2-[(1-phenylcyclopropyl)methyl]propanamide
CID 17935615
1-(Aminomethyl)-2-[2-(3-fluorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 22182720

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid (CID 174883761) is 1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid is NC(=O)C1(C(=O)O)C(F)C1(F)c1ccccc1.
What is the InChIKey of 1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is PKKRZAUBBRWYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c12-7-10(8(14)15,9(16)17)11(7,13)6-4-2-1-3-5-6/h1-5,7H,(H2,14,15)(H,16,17).
What are the key properties of 1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid?
1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 241.19 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 174883761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).