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

C18H25F3N2O4S — CID 155829721

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

(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155829721) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
• PubChem CID: 155829721
• Molecular Formula: C18H25F3N2O4S
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.15
• IUPAC Name: (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(CN2C[C@@H]3COC[C@]3(COCC3CC3)C2)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H24N2O2S.C2HF3O2/c1-12-17-15(8-21-12)5-18-4-14-7-20-11-16(14,9-18)10-19-6-13-2-3-13;3-2(4,5)1(6)7/h8,13-14H,2-7,9-11H2,1H3;(H,6,7)/t14-,16-;/m1./s1
• InChIKey: VICGIZMZOHSBDG-VNYZMKMESA-N
• XLogP: 2.96
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155829721) is (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc(CN2C[C@@H]3COC[C@]3(COCC3CC3)C2)cs1.O=C(O)C(F)(F)F.

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

The InChIKey is VICGIZMZOHSBDG-VNYZMKMESA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-12-17-15(8-21-12)5-18-4-14-7-20-11-16(14,9-18)10-19-6-13-2-3-13;3-2(4,5)1(6)7/h8,13-14H,2-7,9-11H2,1H3;(H,6,7)/t14-,16-;/m1./s1.

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

(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).