(3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H17N3OS — CID 124520088

IUPAC(3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C1[C@H]2CN(Cc3nccs3)C[C@H]2CN1c1ccccc1
InChIInChI=1S/C16H17N3OS/c20-16-14-10-18(11-15-17-6-7-21-15)8-12(14)9-19(16)13-4-2-1-3-5-13/h1-7,12,14H,8-11H2/t12-,14-/m0/s1
InChIKeyOHYFPUCVDPFUIH-JSGCOSHPSA-N
MW299.40 g/mol
LogP2.24
Rot. Bonds3

About (3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124520088) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is (3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124520088
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name(3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C1[C@H]2CN(Cc3nccs3)C[C@H]2CN1c1ccccc1
InChIInChI=1S/C16H17N3OS/c20-16-14-10-18(11-15-17-6-7-21-15)8-12(14)9-19(16)13-4-2-1-3-5-13/h1-7,12,14H,8-11H2/t12-,14-/m0/s1
InChIKeyOHYFPUCVDPFUIH-JSGCOSHPSA-N
XLogP2.24
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124520088) is (3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C1[C@H]2CN(Cc3nccs3)C[C@H]2CN1c1ccccc1.
What is the InChIKey of (3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is OHYFPUCVDPFUIH-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H17N3OS/c20-16-14-10-18(11-15-17-6-7-21-15)8-12(14)9-19(16)13-4-2-1-3-5-13/h1-7,12,14H,8-11H2/t12-,14-/m0/s1.
What are the key properties of (3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 299.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124520088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).