1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one

C12H22N2O2 — CID 103019534

IUPAC1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one
SMILESCOC(C)(C)CC(=O)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H22N2O2/c1-12(2,16-3)6-11(15)14-7-9-4-5-13-10(9)8-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyFPAOGGMQPLYQFU-VHSXEESVSA-N
MW226.32 g/mol
LogP0.62
Rot. Bonds3

About 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one (PubChem CID 103019534) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one
PubChem CID103019534
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one
SMILESCOC(C)(C)CC(=O)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H22N2O2/c1-12(2,16-3)6-11(15)14-7-9-4-5-13-10(9)8-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyFPAOGGMQPLYQFU-VHSXEESVSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one with MolForge

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Related Compounds

1-(cis-Hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl)-3,3-dimethylbutan-1-one
CID 96399495
1-(cis-Hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl)-4-methylpentan-1-one
CID 96402707
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206356
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one
CID 103209322
1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103209332
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2-difluoroethoxy)propan-1-one
CID 113788038
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 113788429
3-(2,2-difluoroethoxy)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)propan-1-one
CID 113788431
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propan-1-one
CID 43603876
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one
CID 43603982
1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone
CID 59704415
1-(5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl)ethanone
CID 59704486

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one (CID 103019534) is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one is COC(C)(C)CC(=O)N1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one?
The InChIKey is FPAOGGMQPLYQFU-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,16-3)6-11(15)14-7-9-4-5-13-10(9)8-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one?
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 103019534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).