1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate

C19H21NO2 — CID 3540954

IUPAC1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate
SMILESO=C([O-])C1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,21,22)
InChIKeyRYTBNRKHWAWLPQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.55
Rot. Bonds4

About 1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate

1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate (PubChem CID 3540954) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate
PubChem CID3540954
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate
SMILESO=C([O-])C1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,21,22)
InChIKeyRYTBNRKHWAWLPQ-UHFFFAOYSA-N
XLogP0.55
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 87362972
cis-(1R,3R)-3-anilino-1-phenylcyclopentane-1-carboxylate
CID 6944468
3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
CID 44661832
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate
CID 7081642
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
N-benzyl-2-(4-benzylpiperazine-1,4-diium-1-yl)acetamide
CID 8902621
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate
CID 7077189
N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide
CID 7410516
diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide
CID 23622277
1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate
CID 7282847

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate?
The IUPAC name of 1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate (CID 3540954) is 1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate is O=C([O-])C1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate?
The InChIKey is RYTBNRKHWAWLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,21,22).
What are the key properties of 1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate?
1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 3540954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).