(3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C20H29F3N2O5S — CID 155833921

About (3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155833921) has the molecular formula C20H29F3N2O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
• PubChem CID: 155833921
• Molecular Formula: C20H29F3N2O5S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.17
• IUPAC Name: (3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N2O3S.C2HF3O2/c1-14-19-17(10-24-14)7-20-6-16-9-23-13-18(16,11-20)12-22-8-15-2-4-21-5-3-15;3-2(4,5)1(6)7/h10,15-16H,2-9,11-13H2,1H3;(H,6,7)/t16-,18-;/m1./s1
• InChIKey: XERGJMLRTNKGQV-PHJLCXHGSA-N
• XLogP: 2.98
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155833921) is (3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?

The InChIKey is XERGJMLRTNKGQV-PHJLCXHGSA-N. The full InChI is InChI=1S/C18H28N2O3S.C2HF3O2/c1-14-19-17(10-24-14)7-20-6-16-9-23-13-18(16,11-20)12-22-8-15-2-4-21-5-3-15;3-2(4,5)1(6)7/h10,15-16H,2-9,11-13H2,1H3;(H,6,7)/t16-,18-;/m1./s1.

What are the key properties of (3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?

(3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 466.52 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).