(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C18H31F3N2O6S — CID 155826520

IUPAC(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCN1CCC(COC[C@H]2CC[C@H]3[C@H](CCN3S(C)(=O)=O)O2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O4S.C2HF3O2/c1-17-8-5-13(6-9-17)11-21-12-14-3-4-15-16(22-14)7-10-18(15)23(2,19)20;3-2(4,5)1(6)7/h13-16H,3-12H2,1-2H3;(H,6,7)/t14-,15+,16+;/m1./s1
InChIKeyJSNLNDZEBWBJFI-BZSDZJHCSA-N
MW460.52 g/mol
LogP1.56
Rot. Bonds5

About (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155826520) has the molecular formula C18H31F3N2O6S and a molecular weight of 460.52 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155826520
Molecular FormulaC18H31F3N2O6S
Molecular Weight460.52 g/mol
Exact Mass460.19
IUPAC Name(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCN1CCC(COC[C@H]2CC[C@H]3[C@H](CCN3S(C)(=O)=O)O2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O4S.C2HF3O2/c1-17-8-5-13(6-9-17)11-21-12-14-3-4-15-16(22-14)7-10-18(15)23(2,19)20;3-2(4,5)1(6)7/h13-16H,3-12H2,1-2H3;(H,6,7)/t14-,15+,16+;/m1./s1
InChIKeyJSNLNDZEBWBJFI-BZSDZJHCSA-N
XLogP1.56
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,5R,7aS)-1-methylsulfonyl-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387213
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155839824
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171672597
(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-[(3S)-oxolan-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387215
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171693497
(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461207
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023034
(3aS,5S,7aS)-1-methylsulfonyl-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460641
(3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97362682
(3aS,5S,7aS)-1-(furan-3-ylmethyl)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460610
(3aR,5R,7aR)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole
CID 124547983
1-methyl-4-[(1-methylpiperidin-4-yl)methoxymethyl]piperidine
CID 142760200

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155826520) is (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is CN1CCC(COC[C@H]2CC[C@H]3[C@H](CCN3S(C)(=O)=O)O2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is JSNLNDZEBWBJFI-BZSDZJHCSA-N. The full InChI is InChI=1S/C16H30N2O4S.C2HF3O2/c1-17-8-5-13(6-9-17)11-21-12-14-3-4-15-16(22-14)7-10-18(15)23(2,19)20;3-2(4,5)1(6)7/h13-16H,3-12H2,1-2H3;(H,6,7)/t14-,15+,16+;/m1./s1.
What are the key properties of (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 460.52 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).