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

C15H21N3O2S — CID 97453038

IUPAC[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(2S)-oxolan-2-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1
InChIInChI=1S/C15H21N3O2S/c19-15(13-2-1-4-20-13)18-8-11-6-17(7-12(11)9-18)10-14-16-3-5-21-14/h3,5,11-13H,1-2,4,6-10H2/t11-,12+,13-/m0/s1
InChIKeyOHTSQTLQQJNWBN-XQQFMLRXSA-N
MW307.42 g/mol
LogP1.21
Rot. Bonds3

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

[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 97453038) 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]-[(2S)-oxolan-2-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]-[(2S)-oxolan-2-yl]methanone
PubChem CID97453038
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]-[(2S)-oxolan-2-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1
InChIInChI=1S/C15H21N3O2S/c19-15(13-2-1-4-20-13)18-8-11-6-17(7-12(11)9-18)10-14-16-3-5-21-14/h3,5,11-13H,1-2,4,6-10H2/t11-,12+,13-/m0/s1
InChIKeyOHTSQTLQQJNWBN-XQQFMLRXSA-N
XLogP1.21
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 ≤ 51.21
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]-[(2S)-oxolan-2-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]-[(2S)-oxolan-2-yl]methanone (CID 97453038) is [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(2S)-oxolan-2-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]-[(2S)-oxolan-2-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]-[(2S)-oxolan-2-yl]methanone is O=C([C@@H]1CCCO1)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]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is OHTSQTLQQJNWBN-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H21N3O2S/c19-15(13-2-1-4-20-13)18-8-11-6-17(7-12(11)9-18)10-14-16-3-5-21-14/h3,5,11-13H,1-2,4,6-10H2/t11-,12+,13-/m0/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]-[(2S)-oxolan-2-yl]methanone?
[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 307.42 g/mol, XLogP of 1.21, 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]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 97453038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).