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

C14H22N2O2S — CID 97420887

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
SMILESCCOC[C@]12COC[C@H]1CN(Cc1csc(C)n1)C2
InChIInChI=1S/C14H22N2O2S/c1-3-17-9-14-8-16(4-12(14)6-18-10-14)5-13-7-19-11(2)15-13/h7,12H,3-6,8-10H2,1-2H3/t12-,14-/m1/s1
InChIKeyUOQBYVZOXZLQDI-TZMCWYRMSA-N
MW282.41 g/mol
LogP1.94
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

(3aS,6aR)-3a-(ethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97420887) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 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.

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
PubChem CID97420887
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
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
SMILESCCOC[C@]12COC[C@H]1CN(Cc1csc(C)n1)C2
InChIInChI=1S/C14H22N2O2S/c1-3-17-9-14-8-16(4-12(14)6-18-10-14)5-13-7-19-11(2)15-13/h7,12H,3-6,8-10H2,1-2H3/t12-,14-/m1/s1
InChIKeyUOQBYVZOXZLQDI-TZMCWYRMSA-N
XLogP1.94
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 with MolForge

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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?
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 (CID 97420887) 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.
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?
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 is CCOC[C@]12COC[C@H]1CN(Cc1csc(C)n1)C2.
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?
The InChIKey is UOQBYVZOXZLQDI-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-17-9-14-8-16(4-12(14)6-18-10-14)5-13-7-19-11(2)15-13/h7,12H,3-6,8-10H2,1-2H3/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?
(3aS,6aR)-3a-(ethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 282.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 97420887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).