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

C19H26F3N3O4S — CID 155849262

IUPAC2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2C[C@@H]3COC[C@]3(CC(=O)N3CCCC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-13-10-23-15(18-13)8-19-7-14-9-22-12-17(14,11-19)6-16(21)20-4-2-3-5-20;3-2(4,5)1(6)7/h10,14H,2-9,11-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyUNXHEISOULKSQX-CVLQQERVSA-N
MW449.50 g/mol
LogP2.55
Rot. Bonds4

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

2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155849262) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155849262
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2C[C@@H]3COC[C@]3(CC(=O)N3CCCC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-13-10-23-15(18-13)8-19-7-14-9-22-12-17(14,11-19)6-16(21)20-4-2-3-5-20;3-2(4,5)1(6)7/h10,14H,2-9,11-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyUNXHEISOULKSQX-CVLQQERVSA-N
XLogP2.55
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155849262) is 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is Cc1csc(CN2C[C@@H]3COC[C@]3(CC(=O)N3CCCC3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UNXHEISOULKSQX-CVLQQERVSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c1-13-10-23-15(18-13)8-19-7-14-9-22-12-17(14,11-19)6-16(21)20-4-2-3-5-20;3-2(4,5)1(6)7/h10,14H,2-9,11-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).