(1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide

C15H22N2O2 — CID 15324907

IUPAC(1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide
SMILESCCNC(=O)[C@@H]1CCCC[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C15H22N2O2/c1-2-16-15(18)14-10-6-7-11-17(14,19)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3,(H,16,18)/t14-,17+/m0/s1
InChIKeyQALYSKKGAFTMHS-WMLDXEAASA-N
MW262.35 g/mol
LogP2.19
Rot. Bonds4

About (1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide

(1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide (PubChem CID 15324907) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide
PubChem CID15324907
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide
SMILESCCNC(=O)[C@@H]1CCCC[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C15H22N2O2/c1-2-16-15(18)14-10-6-7-11-17(14,19)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3,(H,16,18)/t14-,17+/m0/s1
InChIKeyQALYSKKGAFTMHS-WMLDXEAASA-N
XLogP2.19
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 15324904
ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 102427445
ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride
CID 88672141
(1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid
CID 90115980
N-benzylcyclopentanecarboxamide
CID 835634
(1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol
CID 100915975
1-benzyl-1-cyclopropyl-3-ethylurea
CID 127578302
(2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide
CID 51050505
1-benzyl-1-cyclohexylpyrrolidin-1-ium
CID 22995134
(1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide
CID 53360183
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide?
The IUPAC name of (1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide (CID 15324907) is (1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide.
What is the SMILES notation for (1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide?
The canonical SMILES for (1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide is CCNC(=O)[C@@H]1CCCC[N@@+]1([O-])Cc1ccccc1.
What is the InChIKey of (1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide?
The InChIKey is QALYSKKGAFTMHS-WMLDXEAASA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-16-15(18)14-10-6-7-11-17(14,19)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3,(H,16,18)/t14-,17+/m0/s1.
What are the key properties of (1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide?
(1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide has a molecular weight of 262.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide is sourced from PubChem (CID 15324907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).