3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H17F2NO3 — CID 64835820

IUPAC3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C15H17F2NO3/c1-15(2)11(12(15)14(20)21)13(19)18-4-3-8-5-9(16)7-10(17)6-8/h5-7,11-12H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNWLXMXKPDXFYIX-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.98
Rot. Bonds5

About 3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64835820) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64835820
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C15H17F2NO3/c1-15(2)11(12(15)14(20)21)13(19)18-4-3-8-5-9(16)7-10(17)6-8/h5-7,11-12H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNWLXMXKPDXFYIX-UHFFFAOYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837092
cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 166242258
trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95390266
2,2-dimethyl-3-(2-pyridin-3-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835010
cis-(1R,3S)-2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114183241
3-(3-aminopropylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836170
cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122112666
2,2-dimethyl-3-[2-(methylsulfamoyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106334718
cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066120
N-[2-(3,5-difluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 106739949
2-amino-N-[2-(3,5-difluorophenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119759099
methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate
CID 112617153

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64835820) is 3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NCCc1cc(F)cc(F)c1.
What is the InChIKey of 3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is NWLXMXKPDXFYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-15(2)11(12(15)14(20)21)13(19)18-4-3-8-5-9(16)7-10(17)6-8/h5-7,11-12H,3-4H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).