(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'}

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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).