1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one

C12H22N2O — CID 93211501

IUPAC1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one
SMILESC[C@H]1C[C@@H]2CNC[C@@H]2N1C(=O)C(C)(C)C
InChIInChI=1S/C12H22N2O/c1-8-5-9-6-13-7-10(9)14(8)11(15)12(2,3)4/h8-10,13H,5-7H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyCYHXMDGVHQPUBV-AEJSXWLSSA-N
MW210.32 g/mol
LogP1.24
Rot. Bonds

About 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one

1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 93211501) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID93211501
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one
SMILESC[C@H]1C[C@@H]2CNC[C@@H]2N1C(=O)C(C)(C)C
InChIInChI=1S/C12H22N2O/c1-8-5-9-6-13-7-10(9)14(8)11(15)12(2,3)4/h8-10,13H,5-7H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyCYHXMDGVHQPUBV-AEJSXWLSSA-N
XLogP1.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one (CID 93211501) is 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one is C[C@H]1C[C@@H]2CNC[C@@H]2N1C(=O)C(C)(C)C.
What is the InChIKey of 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CYHXMDGVHQPUBV-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H22N2O/c1-8-5-9-6-13-7-10(9)14(8)11(15)12(2,3)4/h8-10,13H,5-7H2,1-4H3/t8-,9+,10-/m0/s1.
What are the key properties of 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one?
1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 93211501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).