3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H20N2O3 — CID 651269

IUPAC3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN1CCN(C(=O)C2C3C=CC(C3)C2C(=O)O)CC1
InChIInChI=1S/C14H20N2O3/c1-15-4-6-16(7-5-15)13(17)11-9-2-3-10(8-9)12(11)14(18)19/h2-3,9-12H,4-8H2,1H3,(H,18,19)
InChIKeyUOVMFIQDEOSINK-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.28
Rot. Bonds2

About 3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 651269) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID651269
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN1CCN(C(=O)C2C3C=CC(C3)C2C(=O)O)CC1
InChIInChI=1S/C14H20N2O3/c1-15-4-6-16(7-5-15)13(17)11-9-2-3-10(8-9)12(11)14(18)19/h2-3,9-12H,4-8H2,1H3,(H,18,19)
InChIKeyUOVMFIQDEOSINK-UHFFFAOYSA-N
XLogP0.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.28
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-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 651269) is 3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN1CCN(C(=O)C2C3C=CC(C3)C2C(=O)O)CC1.
What is the InChIKey of 3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UOVMFIQDEOSINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-15-4-6-16(7-5-15)13(17)11-9-2-3-10(8-9)12(11)14(18)19/h2-3,9-12H,4-8H2,1H3,(H,18,19).
What are the key properties of 3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 651269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).