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

C18H28N2O3 — CID 6467953

IUPAC3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCN1CCN(C(=O)C2C3CCC(C3=C(C)C)C2C(=O)O)CC1
InChIInChI=1S/C18H28N2O3/c1-4-19-7-9-20(10-8-19)17(21)15-12-5-6-13(14(12)11(2)3)16(15)18(22)23/h12-13,15-16H,4-10H2,1-3H3,(H,22,23)
InChIKeyMDHZFQIXQMFLKW-UHFFFAOYSA-N
MW320.43 g/mol
LogP1.84
Rot. Bonds3

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

3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 6467953) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID6467953
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCN1CCN(C(=O)C2C3CCC(C3=C(C)C)C2C(=O)O)CC1
InChIInChI=1S/C18H28N2O3/c1-4-19-7-9-20(10-8-19)17(21)15-12-5-6-13(14(12)11(2)3)16(15)18(22)23/h12-13,15-16H,4-10H2,1-3H3,(H,22,23)
InChIKeyMDHZFQIXQMFLKW-UHFFFAOYSA-N
XLogP1.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.84
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-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 6467953) is 3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CCN1CCN(C(=O)C2C3CCC(C3=C(C)C)C2C(=O)O)CC1.
What is the InChIKey of 3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MDHZFQIXQMFLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-4-19-7-9-20(10-8-19)17(21)15-12-5-6-13(14(12)11(2)3)16(15)18(22)23/h12-13,15-16H,4-10H2,1-3H3,(H,22,23).
What are the key properties of 3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 320.43 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazine-1-carbonyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 6467953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).