(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid

C20H28F3NO4 — CID 127022361

IUPAC(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(C2CCOCC2)C[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO2.C2HF3O2/c1-20-18-7-10-19(17-8-11-21-12-9-17)14-16(18)13-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16-18H,7-14H2,1H3;(H,6,7)/t16-,18+;/m0./s1
InChIKeyWKBBZVMTGRMRDW-KUGOCAJQSA-N
MW403.44 g/mol
LogP3.38
Rot. Bonds4

About (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid

(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 127022361) has the molecular formula C20H28F3NO4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID127022361
Molecular FormulaC20H28F3NO4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Name(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(C2CCOCC2)C[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO2.C2HF3O2/c1-20-18-7-10-19(17-8-11-21-12-9-17)14-16(18)13-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16-18H,7-14H2,1H3;(H,6,7)/t16-,18+;/m0./s1
InChIKeyWKBBZVMTGRMRDW-KUGOCAJQSA-N
XLogP3.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Acetic acid 2-(4-phenyl-piperidin-1-yl)-cyclohexyl ester
CID 15925834
1-(2-Acetoxy-cyclohexyl)-1-methyl-4-phenyl-piperidinium
CID 15925846
(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid
CID 127022719
[6-(4-Fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate
CID 126734
(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine
CID 97422405
(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine
CID 97422525
(3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine
CID 97422724
[(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 162845616
Gyki 46903
CID 126733
[(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate
CID 3035742
[2-(4-Benzylpiperidin-1-yl)cyclohexyl] acetate
CID 76326579
(2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022028

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid (CID 127022361) is (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid is CO[C@@H]1CCN(C2CCOCC2)C[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is WKBBZVMTGRMRDW-KUGOCAJQSA-N. The full InChI is InChI=1S/C18H27NO2.C2HF3O2/c1-20-18-7-10-19(17-8-11-21-12-9-17)14-16(18)13-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16-18H,7-14H2,1H3;(H,6,7)/t16-,18+;/m0./s1.
What are the key properties of (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid?
(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 403.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).