1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate

C20H29BrN2O4 — CID 44662928

IUPAC1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate
SMILESCC1CC[NH+](C2CCN(Cc3ccccc3Br)CC2)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C18H27BrN2.C2H2O4/c1-15-6-12-21(13-7-15)17-8-10-20(11-9-17)14-16-4-2-3-5-18(16)19;3-1(4)2(5)6/h2-5,15,17H,6-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyGVVVOOLVXKDQHU-UHFFFAOYSA-N
MW441.37 g/mol
LogP0.55
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate

1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate (PubChem CID 44662928) has the molecular formula C20H29BrN2O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate
PubChem CID44662928
Molecular FormulaC20H29BrN2O4
Molecular Weight441.37 g/mol
Exact Mass440.13
IUPAC Name1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate
SMILESCC1CC[NH+](C2CCN(Cc3ccccc3Br)CC2)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C18H27BrN2.C2H2O4/c1-15-6-12-21(13-7-15)17-8-10-20(11-9-17)14-16-4-2-3-5-18(16)19;3-1(4)2(5)6/h2-5,15,17H,6-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyGVVVOOLVXKDQHU-UHFFFAOYSA-N
XLogP0.55
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate (CID 44662928) is 1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate is CC1CC[NH+](C2CCN(Cc3ccccc3Br)CC2)CC1.O=C([O-])C(=O)O.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate?
The InChIKey is GVVVOOLVXKDQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2.C2H2O4/c1-15-6-12-21(13-7-15)17-8-10-20(11-9-17)14-16-4-2-3-5-18(16)19;3-1(4)2(5)6/h2-5,15,17H,6-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate?
1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate has a molecular weight of 441.37 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44662928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).