[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate

C20H27ClN2O5 — CID 44662902

IUPAC[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
SMILESO=C(C1CCC[NH+](Cc2cccc(Cl)c2)C1)N1CCCCC1.O=C([O-])C(=O)O
InChIInChI=1S/C18H25ClN2O.C2H2O4/c19-17-8-4-6-15(12-17)13-20-9-5-7-16(14-20)18(22)21-10-2-1-3-11-21;3-1(4)2(5)6/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2;(H,3,4)(H,5,6)
InChIKeyIUCPCKJLTFURHH-UHFFFAOYSA-N
MW410.90 g/mol
LogP-0.03
Rot. Bonds3

About [1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate

[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate (PubChem CID 44662902) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
PubChem CID44662902
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Name[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
SMILESO=C(C1CCC[NH+](Cc2cccc(Cl)c2)C1)N1CCCCC1.O=C([O-])C(=O)O
InChIInChI=1S/C18H25ClN2O.C2H2O4/c19-17-8-4-6-15(12-17)13-20-9-5-7-16(14-20)18(22)21-10-2-1-3-11-21;3-1(4)2(5)6/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2;(H,3,4)(H,5,6)
InChIKeyIUCPCKJLTFURHH-UHFFFAOYSA-N
XLogP-0.03
TPSA102.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 44661843
2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 44662275
(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate
CID 44663448
(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7021368
(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
CID 2056160
[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44661611
azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
CID 7344238
[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 4921693
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate?
The IUPAC name of [1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate (CID 44662902) is [1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate is O=C(C1CCC[NH+](Cc2cccc(Cl)c2)C1)N1CCCCC1.O=C([O-])C(=O)O.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate?
The InChIKey is IUCPCKJLTFURHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O.C2H2O4/c19-17-8-4-6-15(12-17)13-20-9-5-7-16(14-20)18(22)21-10-2-1-3-11-21;3-1(4)2(5)6/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2;(H,3,4)(H,5,6).
What are the key properties of [1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate?
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate has a molecular weight of 410.90 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44662902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).