3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C22H27ClN2O3 — CID 2970398

IUPAC3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1C2CCC1C(C(=O)N1CCN(c3ccccc3Cl)CC1)C2C(=O)O
InChIInChI=1S/C22H27ClN2O3/c1-13(2)18-14-7-8-15(18)20(22(27)28)19(14)21(26)25-11-9-24(10-12-25)17-6-4-3-5-16(17)23/h3-6,14-15,19-20H,7-12H2,1-2H3,(H,27,28)
InChIKeyRZZMIAUVCBPSGP-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.68
Rot. Bonds3

About 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 2970398) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID2970398
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1C2CCC1C(C(=O)N1CCN(c3ccccc3Cl)CC1)C2C(=O)O
InChIInChI=1S/C22H27ClN2O3/c1-13(2)18-14-7-8-15(18)20(22(27)28)19(14)21(26)25-11-9-24(10-12-25)17-6-4-3-5-16(17)23/h3-6,14-15,19-20H,7-12H2,1-2H3,(H,27,28)
InChIKeyRZZMIAUVCBPSGP-UHFFFAOYSA-N
XLogP3.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.68
H-Bond Donors ≤ 51
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-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 2970398) is 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1C2CCC1C(C(=O)N1CCN(c3ccccc3Cl)CC1)C2C(=O)O.
What is the InChIKey of 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RZZMIAUVCBPSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-13(2)18-14-7-8-15(18)20(22(27)28)19(14)21(26)25-11-9-24(10-12-25)17-6-4-3-5-16(17)23/h3-6,14-15,19-20H,7-12H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 402.92 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 2970398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).