(3aS,6aR)-3a-(ethoxymethyl)-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

C16H23F3N2O4S — CID 155852105

IUPAC(3aS,6aR)-3a-(ethoxymethyl)-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
SMILESCCOC[C@]12COC[C@H]1CN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-3-17-9-14-8-16(4-12(14)6-18-10-14)5-13-7-19-11(2)15-13;3-2(4,5)1(6)7/h7,12H,3-6,8-10H2,1-2H3;(H,6,7)/t12-,14-;/m1./s1
InChIKeyQBHZQJPJPYMXHQ-QMDUSEKHSA-N
MW396.43 g/mol
LogP2.57
Rot. Bonds5

About (3aS,6aR)-3a-(ethoxymethyl)-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-(ethoxymethyl)-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 155852105) has the molecular formula C16H23F3N2O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is (3aS,6aR)-3a-(ethoxymethyl)-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-(ethoxymethyl)-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 CID155852105
Molecular FormulaC16H23F3N2O4S
Molecular Weight396.43 g/mol
Exact Mass396.13
IUPAC Name(3aS,6aR)-3a-(ethoxymethyl)-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
SMILESCCOC[C@]12COC[C@H]1CN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-3-17-9-14-8-16(4-12(14)6-18-10-14)5-13-7-19-11(2)15-13;3-2(4,5)1(6)7/h7,12H,3-6,8-10H2,1-2H3;(H,6,7)/t12-,14-;/m1./s1
InChIKeyQBHZQJPJPYMXHQ-QMDUSEKHSA-N
XLogP2.57
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-3a-(ethoxymethyl)-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 with MolForge

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Related Compounds

2-[[(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
CID 97420920
2-[[(3aR,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023651
2-[[(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127024002
(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155824383
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155826572
(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
N-[[(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 155830228
2-Methyl-4-[[2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155831894
(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155831933
7-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155832761
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833019
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(ethoxymethyl)-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-(ethoxymethyl)-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 155852105) is (3aS,6aR)-3a-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-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 CCOC[C@]12COC[C@H]1CN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-3a-(ethoxymethyl)-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 QBHZQJPJPYMXHQ-QMDUSEKHSA-N. The full InChI is InChI=1S/C14H22N2O2S.C2HF3O2/c1-3-17-9-14-8-16(4-12(14)6-18-10-14)5-13-7-19-11(2)15-13;3-2(4,5)1(6)7/h7,12H,3-6,8-10H2,1-2H3;(H,6,7)/t12-,14-;/m1./s1.
What are the key properties of (3aS,6aR)-3a-(ethoxymethyl)-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-(ethoxymethyl)-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 396.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(ethoxymethyl)-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 155852105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).