2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

C19H25F3N2O5S — CID 155824366

IUPAC2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@]12COC[C@H]1CN(Cc1cccs1)C2)N1CCCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c20-16(19-5-1-2-6-22-19)8-17-12-18(9-14(17)11-21-13-17)10-15-4-3-7-23-15;3-2(4,5)1(6)7/h3-4,7,14H,1-2,5-6,8-13H2;(H,6,7)/t14-,17+;/m1./s1
InChIKeyLTQWPWVQORYVAX-CVLQQERVSA-N
MW450.48 g/mol
LogP2.77
Rot. Bonds4

About 2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155824366) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155824366
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@]12COC[C@H]1CN(Cc1cccs1)C2)N1CCCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c20-16(19-5-1-2-6-22-19)8-17-12-18(9-14(17)11-21-13-17)10-15-4-3-7-23-15;3-2(4,5)1(6)7/h3-4,7,14H,1-2,5-6,8-13H2;(H,6,7)/t14-,17+;/m1./s1
InChIKeyLTQWPWVQORYVAX-CVLQQERVSA-N
XLogP2.77
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155824366) is 2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(C[C@]12COC[C@H]1CN(Cc1cccs1)C2)N1CCCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LTQWPWVQORYVAX-CVLQQERVSA-N. The full InChI is InChI=1S/C17H24N2O3S.C2HF3O2/c20-16(19-5-1-2-6-22-19)8-17-12-18(9-14(17)11-21-13-17)10-15-4-3-7-23-15;3-2(4,5)1(6)7/h3-4,7,14H,1-2,5-6,8-13H2;(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of 2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 450.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).