2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone

C20H28N2O5 — CID 44661843

IUPAC2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C[NH+]2CCCC(C(=O)N3CCCC3)C2)cc1.O=C([O-])C(=O)O
InChIInChI=1S/C18H26N2O.C2H2O4/c1-15-6-8-16(9-7-15)13-19-10-4-5-17(14-19)18(21)20-11-2-3-12-20;3-1(4)2(5)6/h6-9,17H,2-5,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyPHVZSEVOAIXFGV-UHFFFAOYSA-N
MW376.45 g/mol
LogP-0.77
Rot. Bonds3

About 2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone

2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44661843) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID44661843
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C[NH+]2CCCC(C(=O)N3CCCC3)C2)cc1.O=C([O-])C(=O)O
InChIInChI=1S/C18H26N2O.C2H2O4/c1-15-6-8-16(9-7-15)13-19-10-4-5-17(14-19)18(21)20-11-2-3-12-20;3-1(4)2(5)6/h6-9,17H,2-5,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyPHVZSEVOAIXFGV-UHFFFAOYSA-N
XLogP-0.77
TPSA102.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 5-0.77
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

[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate
CID 44663448
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 44662275
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44661611
(4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7344136
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 4746691

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of 2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone (CID 44661843) is 2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for 2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(C[NH+]2CCCC(C(=O)N3CCCC3)C2)cc1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PHVZSEVOAIXFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.C2H2O4/c1-15-6-8-16(9-7-15)13-19-10-4-5-17(14-19)18(21)20-11-2-3-12-20;3-1(4)2(5)6/h6-9,17H,2-5,10-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone?
2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 376.45 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44661843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).