3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid

C14H22N2O3 — CID 43522147

IUPAC3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)C2CC=CCC2)CC1
InChIInChI=1S/C14H22N2O3/c17-13(18)6-7-15-8-10-16(11-9-15)14(19)12-4-2-1-3-5-12/h1-2,12H,3-11H2,(H,17,18)
InChIKeyZMIIBICAKQJCNT-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.96
Rot. Bonds4

About 3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid

3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 43522147) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID43522147
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)C2CC=CCC2)CC1
InChIInChI=1S/C14H22N2O3/c17-13(18)6-7-15-8-10-16(11-9-15)14(19)12-4-2-1-3-5-12/h1-2,12H,3-11H2,(H,17,18)
InChIKeyZMIIBICAKQJCNT-UHFFFAOYSA-N
XLogP0.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.96
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-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid (CID 43522147) is 3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)C2CC=CCC2)CC1.
What is the InChIKey of 3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is ZMIIBICAKQJCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c17-13(18)6-7-15-8-10-16(11-9-15)14(19)12-4-2-1-3-5-12/h1-2,12H,3-11H2,(H,17,18).
What are the key properties of 3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid?
3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).