3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C19H23NO3 — CID 2887451

IUPAC3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1C2CCC1C(C(=O)NCc1ccccc1)C2C(=O)O
InChIInChI=1S/C19H23NO3/c1-11(2)15-13-8-9-14(15)17(19(22)23)16(13)18(21)20-10-12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGGGLJXMPHPRWIQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.00
Rot. Bonds4

About 3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 2887451) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID2887451
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1C2CCC1C(C(=O)NCc1ccccc1)C2C(=O)O
InChIInChI=1S/C19H23NO3/c1-11(2)15-13-8-9-14(15)17(19(22)23)16(13)18(21)20-10-12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGGGLJXMPHPRWIQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 2887451) is 3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1C2CCC1C(C(=O)NCc1ccccc1)C2C(=O)O.
What is the InChIKey of 3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GGGLJXMPHPRWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-11(2)15-13-8-9-14(15)17(19(22)23)16(13)18(21)20-10-12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
3-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-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-(benzylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 2887451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).