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

C15H21NO3 — CID 102427445

IUPACethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C15H21NO3/c1-2-19-15(17)14-10-6-7-11-16(14,18)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-,16+/m0/s1
InChIKeyJBAWTUMZSOTXIR-GOEBONIOSA-N
MW263.34 g/mol
LogP2.62
Rot. Bonds4

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

ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate (PubChem CID 102427445) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
PubChem CID102427445
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C15H21NO3/c1-2-19-15(17)14-10-6-7-11-16(14,18)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-,16+/m0/s1
InChIKeyJBAWTUMZSOTXIR-GOEBONIOSA-N
XLogP2.62
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide
CID 15324907
ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride
CID 88672141
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
(5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate
CID 54718749
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827
ethyl 1-(phenylmethoxyamino)piperidine-2-carboxylate
CID 171060032
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate?
The IUPAC name of ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate (CID 102427445) is ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate?
The canonical SMILES for ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate is CCOC(=O)[C@@H]1CCCC[N@@+]1([O-])Cc1ccccc1.
What is the InChIKey of ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate?
The InChIKey is JBAWTUMZSOTXIR-GOEBONIOSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-19-15(17)14-10-6-7-11-16(14,18)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate?
ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate is sourced from PubChem (CID 102427445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).