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

C13H19N3O2S — CID 97453034

IUPAC1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1
InChIInChI=1S/C13H19N3O2S/c1-18-9-13(17)16-6-10-4-15(5-11(10)7-16)8-12-14-2-3-19-12/h2-3,10-11H,4-9H2,1H3/t10-,11+
InChIKeyVBXXGEZGFKWNRR-PHIMTYICSA-N
MW281.38 g/mol
LogP0.68
Rot. Bonds4

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

1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (PubChem CID 97453034) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
PubChem CID97453034
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1
InChIInChI=1S/C13H19N3O2S/c1-18-9-13(17)16-6-10-4-15(5-11(10)7-16)8-12-14-2-3-19-12/h2-3,10-11H,4-9H2,1H3/t10-,11+
InChIKeyVBXXGEZGFKWNRR-PHIMTYICSA-N
XLogP0.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3233752
[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 98777027
[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxolan-3-yl)methanone
CID 118741190
2-Methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone
CID 131648509
N-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide
CID 97420618
2-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
CID 97420918
2-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421030
[(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
[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3S)-oxolan-3-yl]methanone
CID 97453037
[(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
2-methoxy-1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone
CID 97472244
2-methoxy-1-[(5R)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone
CID 97472245

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (CID 97453034) is 1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is COCC(=O)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The InChIKey is VBXXGEZGFKWNRR-PHIMTYICSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-18-9-13(17)16-6-10-4-15(5-11(10)7-16)8-12-14-2-3-19-12/h2-3,10-11H,4-9H2,1H3/t10-,11+.
What are the key properties of 1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone has a molecular weight of 281.38 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is sourced from PubChem (CID 97453034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).