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

C19H29F3N2O4S — CID 155842445

IUPAC(3aS,5R,7aS)-5-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@@H]3O[C@@H](COCC(C)C)CC[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2O2S.C2HF3O2/c1-12(2)9-20-10-15-4-5-16-17(21-15)6-7-19(16)8-14-11-22-13(3)18-14;3-2(4,5)1(6)7/h11-12,15-17H,4-10H2,1-3H3;(H,6,7)/t15-,16+,17+;/m1./s1
InChIKeyWLDVATQXZMTIEI-LPZNKSAJSA-N
MW438.51 g/mol
LogP3.88
Rot. Bonds6

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

(3aS,5R,7aS)-5-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155842445) has the molecular formula C19H29F3N2O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155842445
Molecular FormulaC19H29F3N2O4S
Molecular Weight438.51 g/mol
Exact Mass438.18
IUPAC Name(3aS,5R,7aS)-5-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@@H]3O[C@@H](COCC(C)C)CC[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2O2S.C2HF3O2/c1-12(2)9-20-10-15-4-5-16-17(21-15)6-7-19(16)8-14-11-22-13(3)18-14;3-2(4,5)1(6)7/h11-12,15-17H,4-10H2,1-3H3;(H,6,7)/t15-,16+,17+;/m1./s1
InChIKeyWLDVATQXZMTIEI-LPZNKSAJSA-N
XLogP3.88
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155842445) is (3aS,5R,7aS)-5-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC[C@@H]3O[C@@H](COCC(C)C)CC[C@@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5R,7aS)-5-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is WLDVATQXZMTIEI-LPZNKSAJSA-N. The full InChI is InChI=1S/C17H28N2O2S.C2HF3O2/c1-12(2)9-20-10-15-4-5-16-17(21-15)6-7-19(16)8-14-11-22-13(3)18-14;3-2(4,5)1(6)7/h11-12,15-17H,4-10H2,1-3H3;(H,6,7)/t15-,16+,17+;/m1./s1.
What are the key properties of (3aS,5R,7aS)-5-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,5R,7aS)-5-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 438.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-5-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).