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

C16H28NO2+ — CID 167314873

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate
SMILESCC1=CCC(C(=O)OC(C)(C)C2CC[NH2+]CC2)CC1
InChIInChI=1S/C16H27NO2/c1-12-4-6-13(7-5-12)15(18)19-16(2,3)14-8-10-17-11-9-14/h4,13-14,17H,5-11H2,1-3H3/p+1
InChIKeyWXCMFXQHAGXOIU-UHFFFAOYSA-O
MW266.40 g/mol
LogP2.03
Rot. Bonds3

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

2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 167314873) has the molecular formula C16H28NO2+ and a molecular weight of 266.40 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate
PubChem CID167314873
Molecular FormulaC16H28NO2+
Molecular Weight266.40 g/mol
Exact Mass266.21
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate
SMILESCC1=CCC(C(=O)OC(C)(C)C2CC[NH2+]CC2)CC1
InChIInChI=1S/C16H27NO2/c1-12-4-6-13(7-5-12)15(18)19-16(2,3)14-8-10-17-11-9-14/h4,13-14,17H,5-11H2,1-3H3/p+1
InChIKeyWXCMFXQHAGXOIU-UHFFFAOYSA-O
XLogP2.03
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 9-azaspiro[4.5]dec-1-ene-4-carboxylate
CID 70283482
Tert-butyl 7-azaspiro[4.5]dec-3-ene-10-carboxylate
CID 70283484
2-Piperidin-4-ylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155075395
2-Piperidin-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate
CID 155075518
2-Piperidin-4-ylpropan-2-yl dec-9-enoate
CID 155075556
2-Piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate
CID 155075557
2-Piperidin-4-ylpropan-2-yl undec-10-enoate
CID 155075597
2-piperidin-4-ylpropan-2-yl (10Z,13E)-nonadeca-10,13-dienoate
CID 155075609
2-Piperidin-4-ylpropan-2-yl hex-5-enoate
CID 155075685
2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate
CID 155075748
2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate
CID 155075784
2-Piperidin-4-ylpropan-2-yl cyclopentene-1-carboxylate
CID 155075914

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate (CID 167314873) is 2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate is CC1=CCC(C(=O)OC(C)(C)C2CC[NH2+]CC2)CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is WXCMFXQHAGXOIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27NO2/c1-12-4-6-13(7-5-12)15(18)19-16(2,3)14-8-10-17-11-9-14/h4,13-14,17H,5-11H2,1-3H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate?
2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 266.40 g/mol, XLogP of 2.03, 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 4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 167314873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).