ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate

C20H26F3NO4 — CID 11795312

IUPACethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCC[C@H](C)N1C(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H26F3NO4/c1-4-28-17(25)13-16-12-8-9-14(2)24(16)18(26)19(27-3,20(21,22)23)15-10-6-5-7-11-15/h5-7,10-11,14,16H,4,8-9,12-13H2,1-3H3/t14-,16-,19+/m0/s1
InChIKeyHZFLEEXMSVQHJO-URLQWDBASA-N
MW401.43 g/mol
LogP3.81
Rot. Bonds6

About ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate

ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate (PubChem CID 11795312) has the molecular formula C20H26F3NO4 and a molecular weight of 401.43 g/mol. Its IUPAC name is ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate
PubChem CID11795312
Molecular FormulaC20H26F3NO4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Nameethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCC[C@H](C)N1C(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H26F3NO4/c1-4-28-17(25)13-16-12-8-9-14(2)24(16)18(26)19(27-3,20(21,22)23)15-10-6-5-7-11-15/h5-7,10-11,14,16H,4,8-9,12-13H2,1-3H3/t14-,16-,19+/m0/s1
InChIKeyHZFLEEXMSVQHJO-URLQWDBASA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 10806236
[(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10622754
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
(2R)-3,3,3-trifluoro-2-methoxy-1-(3-methyl-2-azaspiro[4.5]decan-2-yl)-2-phenylpropan-1-one
CID 11508944
ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 10436205
ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate
CID 102513130
(2R)-1-[(1S,9S,13S)-13-ethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 51005198
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
potassium (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102071595
ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-1-methylpiperidin-2-yl]acetate
CID 66591598
ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate
CID 118201375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate (CID 11795312) is ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate is CCOC(=O)C[C@@H]1CCC[C@H](C)N1C(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate?
The InChIKey is HZFLEEXMSVQHJO-URLQWDBASA-N. The full InChI is InChI=1S/C20H26F3NO4/c1-4-28-17(25)13-16-12-8-9-14(2)24(16)18(26)19(27-3,20(21,22)23)15-10-6-5-7-11-15/h5-7,10-11,14,16H,4,8-9,12-13H2,1-3H3/t14-,16-,19+/m0/s1.
What are the key properties of ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate?
ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate has a molecular weight of 401.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate is sourced from PubChem (CID 11795312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).