benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate

C25H27N2O2+ — CID 102054099

IUPACbenzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1c1ccc[n+](Cc2ccccc2)c1
InChIInChI=1S/C25H27N2O2/c28-25(29-20-22-12-5-2-6-13-22)27-17-8-7-15-24(27)23-14-9-16-26(19-23)18-21-10-3-1-4-11-21/h1-6,9-14,16,19,24H,7-8,15,17-18,20H2/q+1
InChIKeyVGDBIMKYEILLAC-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.89
Rot. Bonds5

About benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate

benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate (PubChem CID 102054099) has the molecular formula C25H27N2O2+ and a molecular weight of 387.50 g/mol. Its IUPAC name is benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate
PubChem CID102054099
Molecular FormulaC25H27N2O2+
Molecular Weight387.50 g/mol
Exact Mass387.21
IUPAC Namebenzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1c1ccc[n+](Cc2ccccc2)c1
InChIInChI=1S/C25H27N2O2/c28-25(29-20-22-12-5-2-6-13-22)27-17-8-7-15-24(27)23-14-9-16-26(19-23)18-21-10-3-1-4-11-21/h1-6,9-14,16,19,24H,7-8,15,17-18,20H2/q+1
InChIKeyVGDBIMKYEILLAC-UHFFFAOYSA-N
XLogP4.89
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.89
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

benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-[6-(methylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102539733
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 2-(5-oxocyclopenten-1-yl)piperidine-1-carboxylate
CID 73232289
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate (CID 102054099) is benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC1c1ccc[n+](Cc2ccccc2)c1.
What is the InChIKey of benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate?
The InChIKey is VGDBIMKYEILLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2O2/c28-25(29-20-22-12-5-2-6-13-22)27-17-8-7-15-24(27)23-14-9-16-26(19-23)18-21-10-3-1-4-11-21/h1-6,9-14,16,19,24H,7-8,15,17-18,20H2/q+1.
What are the key properties of benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate?
benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 102054099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).