3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H26N2O3 — CID 655174

IUPAC3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3/c24-20(18-15-6-7-16(12-15)19(18)21(25)26)22-17-8-10-23(11-9-17)13-14-4-2-1-3-5-14/h1-7,15-19H,8-13H2,(H,22,24)(H,25,26)
InChIKeyOOFARBRHWMUVAB-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.29
Rot. Bonds5

About 3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 655174) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID655174
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3/c24-20(18-15-6-7-16(12-15)19(18)21(25)26)22-17-8-10-23(11-9-17)13-14-4-2-1-3-5-14/h1-7,15-19H,8-13H2,(H,22,24)(H,25,26)
InChIKeyOOFARBRHWMUVAB-UHFFFAOYSA-N
XLogP2.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 655174) is 3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OOFARBRHWMUVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-20(18-15-6-7-16(12-15)19(18)21(25)26)22-17-8-10-23(11-9-17)13-14-4-2-1-3-5-14/h1-7,15-19H,8-13H2,(H,22,24)(H,25,26).
What are the key properties of 3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 655174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).