(2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

C16H18F3NO4 — CID 95276734

IUPAC(2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESCOCCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c1-24-9-8-20-13(21)7-6-11(15(22)23)14(20)10-4-2-3-5-12(10)16(17,18)19/h2-5,11,14H,6-9H2,1H3,(H,22,23)/t11-,14+/m0/s1
InChIKeyWWUIVQGCIZOIPJ-SMDDNHRTSA-N
MW345.32 g/mol
LogP2.72
Rot. Bonds5

About (2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

(2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (PubChem CID 95276734) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is (2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
PubChem CID95276734
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name(2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESCOCCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c1-24-9-8-20-13(21)7-6-11(15(22)23)14(20)10-4-2-3-5-12(10)16(17,18)19/h2-5,11,14H,6-9H2,1H3,(H,22,23)/t11-,14+/m0/s1
InChIKeyWWUIVQGCIZOIPJ-SMDDNHRTSA-N
XLogP2.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-(2-ethoxyphenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
CID 16765267
(2R,3R)-2-(2-fluorophenyl)-1-(2-methoxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide
CID 110087175
(5R,6R)-6-(2-fluorophenyl)-1-(2-methoxyethyl)-5-(pyrrolidine-1-carbonyl)piperidin-2-one
CID 110086886
(2R,3R)-2-(2-fluorophenyl)-1-(2-methoxyethyl)-6-oxo-N-propan-2-ylpiperidine-3-carboxamide
CID 110086982
(2S,3R)-1-(2-methoxyethyl)-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51982857
(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
CID 95300167
(2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95281291
(2R,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95281292
(2R,3R)-N-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-N-methyl-2-(2-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 110087157
2-(2-cyanophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 107936802
(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291406
(2R,3R)-1-(2-methoxyethyl)-2-(2-methylphenyl)-N-[(2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 110087110

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (CID 95276734) is (2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is COCCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of (2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is WWUIVQGCIZOIPJ-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-24-9-8-20-13(21)7-6-11(15(22)23)14(20)10-4-2-3-5-12(10)16(17,18)19/h2-5,11,14H,6-9H2,1H3,(H,22,23)/t11-,14+/m0/s1.
What are the key properties of (2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
(2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 2.72, 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-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 95276734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).