cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate

C18H20NO2+ — CID 139731074

IUPACcyclopentyl 1-benzylpyridin-1-ium-2-carboxylate
SMILESO=C(OC1CCCC1)c1cccc[n+]1Cc1ccccc1
InChIInChI=1S/C18H20NO2/c20-18(21-16-10-4-5-11-16)17-12-6-7-13-19(17)14-15-8-2-1-3-9-15/h1-3,6-9,12-13,16H,4-5,10-11,14H2/q+1
InChIKeyRMIUNAHSDAHHRJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.12
Rot. Bonds4

About cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate

cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate (PubChem CID 139731074) has the molecular formula C18H20NO2+ and a molecular weight of 282.36 g/mol. Its IUPAC name is cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namecyclopentyl 1-benzylpyridin-1-ium-2-carboxylate
PubChem CID139731074
Molecular FormulaC18H20NO2+
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Namecyclopentyl 1-benzylpyridin-1-ium-2-carboxylate
SMILESO=C(OC1CCCC1)c1cccc[n+]1Cc1ccccc1
InChIInChI=1S/C18H20NO2/c20-18(21-16-10-4-5-11-16)17-12-6-7-13-19(17)14-15-8-2-1-3-9-15/h1-3,6-9,12-13,16H,4-5,10-11,14H2/q+1
InChIKeyRMIUNAHSDAHHRJ-UHFFFAOYSA-N
XLogP3.12
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate
CID 139731654
fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate
CID 139732433
cyclohexyl 3-benzyl-1,3-thiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139746014
cyclododecyl 4-phenylbutanoate
CID 23159480
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
cyclopentyl furan-2-carboxylate
CID 565207
cyclohexyl benzylsulfanylformate
CID 14740472
cyclohexyl 4-[(2-phenylacetyl)amino]benzoate
CID 682571
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
dicyclohexyl 2-(4-phenylbutyl)propanedioate
CID 141391882
cyclohexyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 60599245

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate?
The IUPAC name of cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate (CID 139731074) is cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate?
The canonical SMILES for cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate is O=C(OC1CCCC1)c1cccc[n+]1Cc1ccccc1.
What is the InChIKey of cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate?
The InChIKey is RMIUNAHSDAHHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO2/c20-18(21-16-10-4-5-11-16)17-12-6-7-13-19(17)14-15-8-2-1-3-9-15/h1-3,6-9,12-13,16H,4-5,10-11,14H2/q+1.
What are the key properties of cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate?
cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 139731074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).