1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

C17H23F3N2O4S — CID 127024049

IUPAC1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)Cc2cccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-16(2)13-10-17(12-6-3-7-19-15(12)13)14(18)9-11-5-4-8-20-11;3-2(4,5)1(6)7/h4-5,8,12-13,15H,3,6-7,9-10H2,1-2H3;(H,6,7)/t12-,13-,15+;/m1./s1
InChIKeyMHKDNRDOPXYBOS-MSXVLYCHSA-N
MW408.44 g/mol
LogP2.24
Rot. Bonds3

About 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127024049) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID127024049
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)Cc2cccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-16(2)13-10-17(12-6-3-7-19-15(12)13)14(18)9-11-5-4-8-20-11;3-2(4,5)1(6)7/h4-5,8,12-13,15H,3,6-7,9-10H2,1-2H3;(H,6,7)/t12-,13-,15+;/m1./s1
InChIKeyMHKDNRDOPXYBOS-MSXVLYCHSA-N
XLogP2.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 127024049) is 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CN(C(=O)Cc2cccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MHKDNRDOPXYBOS-MSXVLYCHSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-16(2)13-10-17(12-6-3-7-19-15(12)13)14(18)9-11-5-4-8-20-11;3-2(4,5)1(6)7/h4-5,8,12-13,15H,3,6-7,9-10H2,1-2H3;(H,6,7)/t12-,13-,15+;/m1./s1.
What are the key properties of 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).