(2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid

C17H23NO4 — CID 122114524

IUPAC(2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid
SMILESCCOC(C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-3-22-15(13-8-5-4-6-9-13)16(19)18-11-7-10-14(12(18)2)17(20)21/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3,(H,20,21)/t12-,14-,15?/m0/s1
InChIKeyOUTHFUBECZWHHN-XRJCJLGXSA-N
MW305.37 g/mol
LogP2.48
Rot. Bonds5

About (2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122114524) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122114524
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid
SMILESCCOC(C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-3-22-15(13-8-5-4-6-9-13)16(19)18-11-7-10-14(12(18)2)17(20)21/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3,(H,20,21)/t12-,14-,15?/m0/s1
InChIKeyOUTHFUBECZWHHN-XRJCJLGXSA-N
XLogP2.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(3S)-3-aminopiperidin-1-yl]-2-ethoxy-2-phenylethanone
CID 124593206
(2S)-2-ethoxy-2-phenyl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95735802
(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116802
(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 122115222
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
1-(2-amino-2-phenylacetyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369260
(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122116521
(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 122115966
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 62099075
2-ethoxy-1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119644444
(2R,3R)-1-(diphenylcarbamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122105021
(2R,3R)-1-(2-hydroxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116461

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid (CID 122114524) is (2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid is CCOC(C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C)c1ccccc1.
What is the InChIKey of (2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is OUTHFUBECZWHHN-XRJCJLGXSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-22-15(13-8-5-4-6-9-13)16(19)18-11-7-10-14(12(18)2)17(20)21/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3,(H,20,21)/t12-,14-,15?/m0/s1.
What are the key properties of (2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122114524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).