1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide

C16H29N2O2+ — CID 2187005

IUPAC1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide
SMILESCOCCNC(=O)C1CC[NH+](C[C@H]2CC=CCC2)CC1
InChIInChI=1S/C16H28N2O2/c1-20-12-9-17-16(19)15-7-10-18(11-8-15)13-14-5-3-2-4-6-14/h2-3,14-15H,4-13H2,1H3,(H,17,19)/p+1/t14-/m0/s1
InChIKeyIAHKAEQTOHIIJO-AWEZNQCLSA-O
MW281.42 g/mol
LogP0.40
Rot. Bonds6

About 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide

1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide (PubChem CID 2187005) has the molecular formula C16H29N2O2+ and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide
PubChem CID2187005
Molecular FormulaC16H29N2O2+
Molecular Weight281.42 g/mol
Exact Mass281.22
IUPAC Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide
SMILESCOCCNC(=O)C1CC[NH+](C[C@H]2CC=CCC2)CC1
InChIInChI=1S/C16H28N2O2/c1-20-12-9-17-16(19)15-7-10-18(11-8-15)13-14-5-3-2-4-6-14/h2-3,14-15H,4-13H2,1H3,(H,17,19)/p+1/t14-/m0/s1
InChIKeyIAHKAEQTOHIIJO-AWEZNQCLSA-O
XLogP0.40
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide (CID 2187005) is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide is COCCNC(=O)C1CC[NH+](C[C@H]2CC=CCC2)CC1.
What is the InChIKey of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide?
The InChIKey is IAHKAEQTOHIIJO-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H28N2O2/c1-20-12-9-17-16(19)15-7-10-18(11-8-15)13-14-5-3-2-4-6-14/h2-3,14-15H,4-13H2,1H3,(H,17,19)/p+1/t14-/m0/s1.
What are the key properties of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide?
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide has a molecular weight of 281.42 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 2187005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).