(1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid

C16H22NO4+ — CID 87227664

IUPAC(1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid
SMILESCOC(=O)[C@H]1CCC(C)[N@@+](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-12-8-9-14(15(18)21-2)11-17(12,16(19)20)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/p+1/t12?,14-,17-/m0/s1
InChIKeyUJSCNSOBDUCLHQ-HJOYEKEDSA-O
MW292.35 g/mol
LogP2.65
Rot. Bonds3

About (1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid

(1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid (PubChem CID 87227664) has the molecular formula C16H22NO4+ and a molecular weight of 292.35 g/mol. Its IUPAC name is (1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid
PubChem CID87227664
Molecular FormulaC16H22NO4+
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name(1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid
SMILESCOC(=O)[C@H]1CCC(C)[N@@+](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-12-8-9-14(15(18)21-2)11-17(12,16(19)20)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/p+1/t12?,14-,17-/m0/s1
InChIKeyUJSCNSOBDUCLHQ-HJOYEKEDSA-O
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid with MolForge

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Related Compounds

(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid
CID 87794953
methyl 3-(benzylamino)cyclopentane-1-carboxylate
CID 67382791
methyl (1S)-3-(benzylamino)cyclopentane-1-carboxylate
CID 54515313
(3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid
CID 87243858
1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
CID 89308180
ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride
CID 88672141
methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 15324904
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
methyl 1-(2-hydroxy-2-phenylethyl)piperidine-4-carboxylate
CID 60632376
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
methyl 4-[(1-benzylpiperidin-4-yl)amino]cyclohexane-1-carboxylate
CID 119138505

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid (CID 87227664) is (1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid is COC(=O)[C@H]1CCC(C)[N@@+](Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid?
The InChIKey is UJSCNSOBDUCLHQ-HJOYEKEDSA-O. The full InChI is InChI=1S/C16H21NO4/c1-12-8-9-14(15(18)21-2)11-17(12,16(19)20)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/p+1/t12?,14-,17-/m0/s1.
What are the key properties of (1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid?
(1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid has a molecular weight of 292.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87227664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).