2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate

C15H26NO2+ — CID 167314935

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate
SMILESCC(C)(OC(=O)C1CC=CCC1)C1CC[NH2+]CC1
InChIInChI=1S/C15H25NO2/c1-15(2,13-8-10-16-11-9-13)18-14(17)12-6-4-3-5-7-12/h3-4,12-13,16H,5-11H2,1-2H3/p+1
InChIKeyPPPNEYHJVZPSOT-UHFFFAOYSA-O
MW252.38 g/mol
LogP1.64
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate

2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate (PubChem CID 167314935) has the molecular formula C15H26NO2+ and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate
PubChem CID167314935
Molecular FormulaC15H26NO2+
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate
SMILESCC(C)(OC(=O)C1CC=CCC1)C1CC[NH2+]CC1
InChIInChI=1S/C15H25NO2/c1-15(2,13-8-10-16-11-9-13)18-14(17)12-6-4-3-5-7-12/h3-4,12-13,16H,5-11H2,1-2H3/p+1
InChIKeyPPPNEYHJVZPSOT-UHFFFAOYSA-O
XLogP1.64
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate
CID 167314873
2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate
CID 167314636
2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate
CID 167315508
2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate
CID 162508102
2-piperidin-1-ium-4-ylpropan-2-yl 3-cyclohexylpropanoate
CID 167315003
1-[(1R)-cyclohex-3-en-1-yl]ethanone
CID 15562643
2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
CID 167316442
2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 167315041
2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate
CID 167316028
2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
CID 167316175
[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate
CID 89107803

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate (CID 167314935) is 2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate is CC(C)(OC(=O)C1CC=CCC1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate?
The InChIKey is PPPNEYHJVZPSOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25NO2/c1-15(2,13-8-10-16-11-9-13)18-14(17)12-6-4-3-5-7-12/h3-4,12-13,16H,5-11H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate?
2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate has a molecular weight of 252.38 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 167314935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).