(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C17H20N2O2S — CID 101249022

IUPAC(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@@H]2[C@@H](CN(Cc3ccccc3)[C@H]2c2nccs2)O1
InChIInChI=1S/C17H20N2O2S/c1-17(2)20-13-11-19(10-12-6-4-3-5-7-12)14(15(13)21-17)16-18-8-9-22-16/h3-9,13-15H,10-11H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyWYAFGELIIPPCLU-RBSFLKMASA-N
MW316.43 g/mol
LogP3.22
Rot. Bonds3

About (3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 101249022) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID101249022
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@@H]2[C@@H](CN(Cc3ccccc3)[C@H]2c2nccs2)O1
InChIInChI=1S/C17H20N2O2S/c1-17(2)20-13-11-19(10-12-6-4-3-5-7-12)14(15(13)21-17)16-18-8-9-22-16/h3-9,13-15H,10-11H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyWYAFGELIIPPCLU-RBSFLKMASA-N
XLogP3.22
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 101249022) is (3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)O[C@@H]2[C@@H](CN(Cc3ccccc3)[C@H]2c2nccs2)O1.
What is the InChIKey of (3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is WYAFGELIIPPCLU-RBSFLKMASA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-17(2)20-13-11-19(10-12-6-4-3-5-7-12)14(15(13)21-17)16-18-8-9-22-16/h3-9,13-15H,10-11H2,1-2H3/t13-,14-,15-/m1/s1.
What are the key properties of (3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 316.43 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 101249022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).