(3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid

C16H21F3N2O4S — CID 127023506

IUPAC(3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C[C@H](OCC3CC3)[C@H]3COC[C@H]32)n1
InChIInChI=1S/C14H20N2O2S.C2HF3O2/c1-2-10(1)7-18-13-5-16(6-14-15-3-4-19-14)12-9-17-8-11(12)13;3-2(4,5)1(6)7/h3-4,10-13H,1-2,5-9H2;(H,6,7)/t11-,12+,13-;/m0./s1
InChIKeyLKNKNFFKXCEKSB-LQQCYJDJSA-N
MW394.42 g/mol
LogP2.40
Rot. Bonds5

About (3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127023506) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127023506
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name(3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C[C@H](OCC3CC3)[C@H]3COC[C@H]32)n1
InChIInChI=1S/C14H20N2O2S.C2HF3O2/c1-2-10(1)7-18-13-5-16(6-14-15-3-4-19-14)12-9-17-8-11(12)13;3-2(4,5)1(6)7/h3-4,10-13H,1-2,5-9H2;(H,6,7)/t11-,12+,13-;/m0./s1
InChIKeyLKNKNFFKXCEKSB-LQQCYJDJSA-N
XLogP2.40
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (CID 127023506) is (3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2C[C@H](OCC3CC3)[C@H]3COC[C@H]32)n1.
What is the InChIKey of (3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is LKNKNFFKXCEKSB-LQQCYJDJSA-N. The full InChI is InChI=1S/C14H20N2O2S.C2HF3O2/c1-2-10(1)7-18-13-5-16(6-14-15-3-4-19-14)12-9-17-8-11(12)13;3-2(4,5)1(6)7/h3-4,10-13H,1-2,5-9H2;(H,6,7)/t11-,12+,13-;/m0./s1.
What are the key properties of (3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 394.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).