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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Related Compounds

(1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol
CID 100915975
(2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate
CID 172999024
(2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid
CID 57113368
(2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate
CID 173093235
(2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate
CID 135393408
(1R,5R)-8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 98140534
1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 17387179
cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate
CID 7054124
N-benzyl-N-(4-hydroxycyclohexyl)carbamate
CID 91827888
(1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide
CID 15324907
(1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid
CID 87227664
(1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid
CID 87227474

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).