methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate

C16H16F3NO3 — CID 15350958

IUPACmethyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate
SMILESCOC(=O)C1=CCC[C@@]2(C(F)(F)F)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C16H16F3NO3/c1-22-14(21)12-8-5-9-15(16(17,18)19)20(12)13(10-23-15)11-6-3-2-4-7-11/h2-4,6-8,13H,5,9-10H2,1H3/t13-,15+/m1/s1
InChIKeyYYNKKPJEHRMVIO-HIFRSBDPSA-N
MW327.30 g/mol
LogP3.17
Rot. Bonds2

About methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate

methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate (PubChem CID 15350958) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate
PubChem CID15350958
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Namemethyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate
SMILESCOC(=O)C1=CCC[C@@]2(C(F)(F)F)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C16H16F3NO3/c1-22-14(21)12-8-5-9-15(16(17,18)19)20(12)13(10-23-15)11-6-3-2-4-7-11/h2-4,6-8,13H,5,9-10H2,1H3/t13-,15+/m1/s1
InChIKeyYYNKKPJEHRMVIO-HIFRSBDPSA-N
XLogP3.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate with MolForge

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Related Compounds

4-[Benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977280
methyl 3-methyl-2,5-diphenyl-2H-1,3-oxazole-4-carboxylate
CID 12523561
(4Z)-4-[(4-fluorophenyl)methylidene]-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-one
CID 177013267
(4R)-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,4]oxazin-1-one
CID 10014046
methyl (2E)-2-[(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate
CID 10891499
methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate
CID 11265773
methyl (2E)-2-[(3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate
CID 101748098
methyl (2E)-2-[(3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate
CID 101748101
methyl (2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoate
CID 134918216
methyl (2S)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoate
CID 134918491
methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 134974116
(3S)-5-[benzyl(ethyl)amino]-3-phenyl-2,3-dihydropyran-6-one
CID 168330918

Frequently Asked Questions

What is the IUPAC name of methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate?
The IUPAC name of methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate (CID 15350958) is methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate.
What is the SMILES notation for methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate?
The canonical SMILES for methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate is COC(=O)C1=CCC[C@@]2(C(F)(F)F)OC[C@H](c3ccccc3)N12.
What is the InChIKey of methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate?
The InChIKey is YYNKKPJEHRMVIO-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-22-14(21)12-8-5-9-15(16(17,18)19)20(12)13(10-23-15)11-6-3-2-4-7-11/h2-4,6-8,13H,5,9-10H2,1H3/t13-,15+/m1/s1.
What are the key properties of methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate?
methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate is sourced from PubChem (CID 15350958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).