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

C19H23NO3 — CID 119133873

IUPAC3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cccc(C(C)NC(=O)C2C3C=CC(C3)C2C(=O)O)c1C
InChIInChI=1S/C19H23NO3/c1-10-5-4-6-15(11(10)2)12(3)20-18(21)16-13-7-8-14(9-13)17(16)19(22)23/h4-8,12-14,16-17H,9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyDLGHWBXLUYGHIW-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.00
Rot. Bonds4

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

3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 119133873) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID119133873
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cccc(C(C)NC(=O)C2C3C=CC(C3)C2C(=O)O)c1C
InChIInChI=1S/C19H23NO3/c1-10-5-4-6-15(11(10)2)12(3)20-18(21)16-13-7-8-14(9-13)17(16)19(22)23/h4-8,12-14,16-17H,9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyDLGHWBXLUYGHIW-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
3-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81392981
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529021
(1R,2R,3R,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124805817
(1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124805818
3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81395475
(1R,2S,3S,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98295870
(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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 119133873) is 3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cccc(C(C)NC(=O)C2C3C=CC(C3)C2C(=O)O)c1C.
What is the InChIKey of 3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DLGHWBXLUYGHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-10-5-4-6-15(11(10)2)12(3)20-18(21)16-13-7-8-14(9-13)17(16)19(22)23/h4-8,12-14,16-17H,9H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dimethylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 119133873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).