2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O5S — CID 155838274

IUPAC2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)N3CCCO3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O3S.C2HF3O2/c1-13-3-4-15(24-13)11-19-7-5-16-14(10-19)12-22-17(16)9-18(21)20-6-2-8-23-20;3-2(4,5)1(6)7/h3-4,14,16-17H,2,5-12H2,1H3;(H,6,7)/t14-,16-,17+;/m1./s1
InChIKeyIXHAOEDGNQSFJE-WBWOGKSNSA-N
MW464.51 g/mol
LogP3.08
Rot. Bonds4

About 2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid

2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155838274) has the molecular formula C20H27F3N2O5S and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155838274
Molecular FormulaC20H27F3N2O5S
Molecular Weight464.51 g/mol
Exact Mass464.16
IUPAC Name2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)N3CCCO3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O3S.C2HF3O2/c1-13-3-4-15(24-13)11-19-7-5-16-14(10-19)12-22-17(16)9-18(21)20-6-2-8-23-20;3-2(4,5)1(6)7/h3-4,14,16-17H,2,5-12H2,1H3;(H,6,7)/t14-,16-,17+;/m1./s1
InChIKeyIXHAOEDGNQSFJE-WBWOGKSNSA-N
XLogP3.08
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(1R,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693288
2-[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155854325
N-[[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155823687
2-[(3aR,7S,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 127024027
1-[(3S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 127022491
2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155843038
2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841869
2-[(1R,3aR,7aR)-5-[(2-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155825750
(3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 124811407
(1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155827114
2-[(1R,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155843433
N-[[(1R,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828205

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155838274) is 2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)N3CCCO3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IXHAOEDGNQSFJE-WBWOGKSNSA-N. The full InChI is InChI=1S/C18H26N2O3S.C2HF3O2/c1-13-3-4-15(24-13)11-19-7-5-16-14(10-19)12-22-17(16)9-18(21)20-6-2-8-23-20;3-2(4,5)1(6)7/h3-4,14,16-17H,2,5-12H2,1H3;(H,6,7)/t14-,16-,17+;/m1./s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 464.51 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).