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

C14H19NO3 — CID 15324904

IUPACmethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-18-14(16)13-9-5-6-10-15(13,17)11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,15+/m0/s1
InChIKeyBAMMPJQXFYULHT-DZGCQCFKSA-N
MW249.31 g/mol
LogP2.23
Rot. Bonds3

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

methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate (PubChem CID 15324904) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
PubChem CID15324904
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-18-14(16)13-9-5-6-10-15(13,17)11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,15+/m0/s1
InChIKeyBAMMPJQXFYULHT-DZGCQCFKSA-N
XLogP2.23
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.23
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

ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 102427445
(1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide
CID 15324907
(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid
CID 87794953
ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride
CID 88672141
cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate
CID 11651860
1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid
CID 87270316
(1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid
CID 90115980
(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
(3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid
CID 87243858
(1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid
CID 87227664
methyl 2-(benzylamino)-2-cyclohexylpropanoate
CID 63320778

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate?
The IUPAC name of methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate (CID 15324904) is methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate is COC(=O)[C@@H]1CCCC[N@@+]1([O-])Cc1ccccc1.
What is the InChIKey of methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate?
The InChIKey is BAMMPJQXFYULHT-DZGCQCFKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-14(16)13-9-5-6-10-15(13,17)11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,15+/m0/s1.
What are the key properties of methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate?
methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate is sourced from PubChem (CID 15324904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).