1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate

C16H20NO5- — CID 163202979

IUPAC1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate
SMILESCCC1(C(=O)[O-])CCC(O)C[N+]1(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C16H21NO5/c1-2-16(14(19)20)9-8-13(18)11-17(16,15(21)22)10-12-6-4-3-5-7-12/h3-7,13,18H,2,8-11H2,1H3,(H-,19,20,21,22)/p-1
InChIKeyYUEDQYPEALUHEX-UHFFFAOYSA-M
MW306.34 g/mol
LogP-0.60
Rot. Bonds4

About 1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate

1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate (PubChem CID 163202979) has the molecular formula C16H20NO5- and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate.

Molecular Properties

Compound Name1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate
PubChem CID163202979
Molecular FormulaC16H20NO5-
Molecular Weight306.34 g/mol
Exact Mass306.13
IUPAC Name1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate
SMILESCCC1(C(=O)[O-])CCC(O)C[N+]1(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C16H21NO5/c1-2-16(14(19)20)9-8-13(18)11-17(16,15(21)22)10-12-6-4-3-5-7-12/h3-7,13,18H,2,8-11H2,1H3,(H-,19,20,21,22)/p-1
InChIKeyYUEDQYPEALUHEX-UHFFFAOYSA-M
XLogP-0.60
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate?
The IUPAC name of 1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate (CID 163202979) is 1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate.
What is the SMILES notation for 1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate?
The canonical SMILES for 1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate is CCC1(C(=O)[O-])CCC(O)C[N+]1(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of 1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate?
The InChIKey is YUEDQYPEALUHEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO5/c1-2-16(14(19)20)9-8-13(18)11-17(16,15(21)22)10-12-6-4-3-5-7-12/h3-7,13,18H,2,8-11H2,1H3,(H-,19,20,21,22)/p-1.
What are the key properties of 1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate?
1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate has a molecular weight of 306.34 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate is sourced from PubChem (CID 163202979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).