[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone

C15H21N3O2S — CID 97453036

IUPAC[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone
SMILESO=C([C@@H]1CCOC1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1
InChIInChI=1S/C15H21N3O2S/c19-15(11-1-3-20-10-11)18-7-12-5-17(6-13(12)8-18)9-14-16-2-4-21-14/h2,4,11-13H,1,3,5-10H2/t11-,12-,13+/m1/s1
InChIKeyMJVVGQYNGJUHKN-UPJWGTAASA-N
MW307.42 g/mol
LogP1.07
Rot. Bonds3

About [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone

[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone (PubChem CID 97453036) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone
PubChem CID97453036
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone
SMILESO=C([C@@H]1CCOC1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1
InChIInChI=1S/C15H21N3O2S/c19-15(11-1-3-20-10-11)18-7-12-5-17(6-13(12)8-18)9-14-16-2-4-21-14/h2,4,11-13H,1,3,5-10H2/t11-,12-,13+/m1/s1
InChIKeyMJVVGQYNGJUHKN-UPJWGTAASA-N
XLogP1.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone?
The IUPAC name of [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone (CID 97453036) is [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone?
The canonical SMILES for [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone is O=C([C@@H]1CCOC1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone?
The InChIKey is MJVVGQYNGJUHKN-UPJWGTAASA-N. The full InChI is InChI=1S/C15H21N3O2S/c19-15(11-1-3-20-10-11)18-7-12-5-17(6-13(12)8-18)9-14-16-2-4-21-14/h2,4,11-13H,1,3,5-10H2/t11-,12-,13+/m1/s1.
What are the key properties of [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone?
[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone has a molecular weight of 307.42 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-oxolan-3-yl]methanone is sourced from PubChem (CID 97453036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).