3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C19H23NO3 — CID 3357915

IUPAC3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC(C)c1ccc(NC(=O)C2C3C=CC(CC3)C2C(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-11(2)12-7-9-15(10-8-12)20-18(21)16-13-3-5-14(6-4-13)17(16)19(22)23/h3,5,7-11,13-14,16-17H,4,6H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyASPCYJVMDPAVEH-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.66
Rot. Bonds4

About 3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 3357915) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID3357915
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC(C)c1ccc(NC(=O)C2C3C=CC(CC3)C2C(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-11(2)12-7-9-15(10-8-12)20-18(21)16-13-3-5-14(6-4-13)17(16)19(22)23/h3,5,7-11,13-14,16-17H,4,6H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyASPCYJVMDPAVEH-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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

Actarit
CID 2018
Tug-469
CID 46941175
(2S,5R)-N-(4-(2-amino-2-oxoethyl)phenyl)-5-methyl-2-(propan-2-yl)cyclohexanecarboxamide
CID 67096018
2-((3-Chloro-4-methylphenyl)carbamoyl)cyclohexane-1-carboxylic acid
CID 2856466
3-{[4-(Acetylamino)anilino]carbonyl}bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883143
2-[(4-Phenylphenyl)carbamoyl]cyclopent-1-ene-1-carboxylic acid
CID 9948506
2-(6-Methyl-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid
CID 788302
3-{2-[(3,4-Dimethylanilino)carbonyl]-3,5-dimethylphenyl}-2,2-dimethylpropanoic acid
CID 2803736
2-((3,4-Dimethylphenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2732796
2-[(1-Naphthylamino)carbonyl]cyclohexanecarboxylic acid
CID 307341
Succinamic acid, N-(3,4-dimethylphenyl)-
CID 578337
3-[4-[(4-~{Tert}-butylphenyl)carbonylamino]phenyl]propanoic acid
CID 17341936

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 3357915) is 3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CC(C)c1ccc(NC(=O)C2C3C=CC(CC3)C2C(=O)O)cc1.
What is the InChIKey of 3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is ASPCYJVMDPAVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-11(2)12-7-9-15(10-8-12)20-18(21)16-13-3-5-14(6-4-13)17(16)19(22)23/h3,5,7-11,13-14,16-17H,4,6H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 3357915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).