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

C15H18ClNO3 — CID 64837092

IUPAC3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-15(2)11(12(15)14(19)20)13(18)17-7-6-9-4-3-5-10(16)8-9/h3-5,8,11-12H,6-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPKQKQXQWHUZBRR-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.36
Rot. Bonds5

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

3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64837092) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64837092
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-15(2)11(12(15)14(19)20)13(18)17-7-6-9-4-3-5-10(16)8-9/h3-5,8,11-12H,6-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPKQKQXQWHUZBRR-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-(2-pyridin-3-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835010
2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974491
2-(3-chlorophenyl)ethylurea
CID 127513466
cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 898467
(1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 11902643
cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 166242258
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 100851387
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901405

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64837092) is 3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PKQKQXQWHUZBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-15(2)11(12(15)14(19)20)13(18)17-7-6-9-4-3-5-10(16)8-9/h3-5,8,11-12H,6-7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 295.77 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64837092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).