cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate

C20H30NO2+ — CID 16760013

IUPACcyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate
SMILESC[N+]1(Cc2ccccc2)CCC(C(=O)OCC2CCCC2)CC1
InChIInChI=1S/C20H30NO2/c1-21(15-17-7-3-2-4-8-17)13-11-19(12-14-21)20(22)23-16-18-9-5-6-10-18/h2-4,7-8,18-19H,5-6,9-16H2,1H3/q+1
InChIKeyRFPXAPGVFRTTHX-UHFFFAOYSA-N
MW316.46 g/mol
LogP3.78
Rot. Bonds5

About cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate

cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate (PubChem CID 16760013) has the molecular formula C20H30NO2+ and a molecular weight of 316.46 g/mol. Its IUPAC name is cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namecyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate
PubChem CID16760013
Molecular FormulaC20H30NO2+
Molecular Weight316.46 g/mol
Exact Mass316.23
IUPAC Namecyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate
SMILESC[N+]1(Cc2ccccc2)CCC(C(=O)OCC2CCCC2)CC1
InChIInChI=1S/C20H30NO2/c1-21(15-17-7-3-2-4-8-17)13-11-19(12-14-21)20(22)23-16-18-9-5-6-10-18/h2-4,7-8,18-19H,5-6,9-16H2,1H3/q+1
InChIKeyRFPXAPGVFRTTHX-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate?
The IUPAC name of cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate (CID 16760013) is cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate.
What is the SMILES notation for cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate?
The canonical SMILES for cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate is C[N+]1(Cc2ccccc2)CCC(C(=O)OCC2CCCC2)CC1.
What is the InChIKey of cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate?
The InChIKey is RFPXAPGVFRTTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO2/c1-21(15-17-7-3-2-4-8-17)13-11-19(12-14-21)20(22)23-16-18-9-5-6-10-18/h2-4,7-8,18-19H,5-6,9-16H2,1H3/q+1.
What are the key properties of cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate?
cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate has a molecular weight of 316.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 1-benzyl-1-methylpiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 16760013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).