1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate

C9H17NO4 — CID 173028451

IUPAC1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate
SMILESC[N+]1(C)CCCCC1.O=C([O-])C(=O)O
InChIInChI=1S/C7H16N.C2H2O4/c1-8(2)6-4-3-5-7-8;3-1(4)2(5)6/h3-7H2,1-2H3;(H,3,4)(H,5,6)/q+1;/p-1
InChIKeyYJWLNUWHPTZRBO-UHFFFAOYSA-M
MW203.24 g/mol
LogP-0.93
Rot. Bonds

About 1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate

1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate (PubChem CID 173028451) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate
PubChem CID173028451
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate
SMILESC[N+]1(C)CCCCC1.O=C([O-])C(=O)O
InChIInChI=1S/C7H16N.C2H2O4/c1-8(2)6-4-3-5-7-8;3-1(4)2(5)6/h3-7H2,1-2H3;(H,3,4)(H,5,6)/q+1;/p-1
InChIKeyYJWLNUWHPTZRBO-UHFFFAOYSA-M
XLogP-0.93
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate?
The IUPAC name of 1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate (CID 173028451) is 1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate is C[N+]1(C)CCCCC1.O=C([O-])C(=O)O.
What is the InChIKey of 1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate?
The InChIKey is YJWLNUWHPTZRBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16N.C2H2O4/c1-8(2)6-4-3-5-7-8;3-1(4)2(5)6/h3-7H2,1-2H3;(H,3,4)(H,5,6)/q+1;/p-1.
What are the key properties of 1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate?
1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate has a molecular weight of 203.24 g/mol, XLogP of -0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpiperidin-1-ium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 173028451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).