(2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid

C17H20F3NO4 — CID 122115787

IUPAC(2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid
SMILESCC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C17H20F3NO4/c1-10-12(16(23)24)6-5-9-21(10)15(22)11(2)25-14-8-4-3-7-13(14)17(18,19)20/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,23,24)/t10-,11?,12-/m0/s1
InChIKeyGUWJROFHAYHHPS-PRWSFJOGSA-N
MW359.34 g/mol
LogP3.18
Rot. Bonds4

About (2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid (PubChem CID 122115787) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid
PubChem CID122115787
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name(2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid
SMILESCC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C17H20F3NO4/c1-10-12(16(23)24)6-5-9-21(10)15(22)11(2)25-14-8-4-3-7-13(14)17(18,19)20/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,23,24)/t10-,11?,12-/m0/s1
InChIKeyGUWJROFHAYHHPS-PRWSFJOGSA-N
XLogP3.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 124694275
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one;hydrochloride
CID 119436429
1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid
CID 167933952
(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115214
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119595189
1-[4-(methylamino)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119562344
1-[(2R)-2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxamide
CID 95289341
1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119482866
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119646730
1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 155958355
(2R,3R)-1-(diphenylcarbamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122105021
(2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122114524

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid (CID 122115787) is (2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid is CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid?
The InChIKey is GUWJROFHAYHHPS-PRWSFJOGSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-10-12(16(23)24)6-5-9-21(10)15(22)11(2)25-14-8-4-3-7-13(14)17(18,19)20/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,23,24)/t10-,11?,12-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).