3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H17Cl2NO3 — CID 45330660

IUPAC3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2NO3/c1-8(9-4-5-12(18)13(19)7-9)20-16(21)14-10-2-3-11(6-10)15(14)17(22)23/h2-5,7-8,10-11,14-15H,6H2,1H3,(H,20,21)(H,22,23)
InChIKeyZAOJFMHHLLKZAL-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.69
Rot. Bonds4

About 3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 45330660) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID45330660
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2NO3/c1-8(9-4-5-12(18)13(19)7-9)20-16(21)14-10-2-3-11(6-10)15(14)17(22)23/h2-5,7-8,10-11,14-15H,6H2,1H3,(H,20,21)(H,22,23)
InChIKeyZAOJFMHHLLKZAL-UHFFFAOYSA-N
XLogP3.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98310901
(1R,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81395475
(1R,2R,3R,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714301
(1R,2S,3R,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99703975
(1R,2S,3S,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98295870
3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17265803
cis-(1S,2R)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 31462999
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]cyclopropanecarboxamide
CID 31462274
(2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106208636

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 45330660) is 3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZAOJFMHHLLKZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-8(9-4-5-12(18)13(19)7-9)20-16(21)14-10-2-3-11(6-10)15(14)17(22)23/h2-5,7-8,10-11,14-15H,6H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 354.23 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 45330660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).