methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate

C16H19F4NO3 — CID 97151826

IUPACmethyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)C1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H19F4NO3/c1-24-15(23)14(22)10-4-6-21(7-5-10)9-11-2-3-12(17)8-13(11)16(18,19)20/h2-3,8,10,14,22H,4-7,9H2,1H3/t14-/m0/s1
InChIKeyBIZUGPRMIRRGFA-AWEZNQCLSA-N
MW349.32 g/mol
LogP2.59
Rot. Bonds4

About methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate

methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate (PubChem CID 97151826) has the molecular formula C16H19F4NO3 and a molecular weight of 349.32 g/mol. Its IUPAC name is methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
PubChem CID97151826
Molecular FormulaC16H19F4NO3
Molecular Weight349.32 g/mol
Exact Mass349.13
IUPAC Namemethyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)C1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H19F4NO3/c1-24-15(23)14(22)10-4-6-21(7-5-10)9-11-2-3-12(17)8-13(11)16(18,19)20/h2-3,8,10,14,22H,4-7,9H2,1H3/t14-/m0/s1
InChIKeyBIZUGPRMIRRGFA-AWEZNQCLSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151809
1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 84593093
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75514897
(3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide
CID 128983034
1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 122138464
methyl (2S)-2-[1-[(1R)-1-(4-fluorophenyl)propyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238847
methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 99833623
4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81118061
methyl 2-amino-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 83983287
3-amino-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321153
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 129403207

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate (CID 97151826) is methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate is COC(=O)[C@@H](O)C1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate?
The InChIKey is BIZUGPRMIRRGFA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19F4NO3/c1-24-15(23)14(22)10-4-6-21(7-5-10)9-11-2-3-12(17)8-13(11)16(18,19)20/h2-3,8,10,14,22H,4-7,9H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate?
methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate has a molecular weight of 349.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 97151826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).