1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one

C11H19N2O- — CID 59704533

IUPAC1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one
SMILES[CH2-]N1C[C@@H]2CN(C(=O)C(C)C)C[C@@H]2C1
InChIInChI=1S/C11H19N2O/c1-8(2)11(14)13-6-9-4-12(3)5-10(9)7-13/h8-10H,3-7H2,1-2H3/q-1/t9-,10+
InChIKeyDSTBJHAVDRIGBL-AOOOYVTPSA-N
MW195.29 g/mol
LogP0.82
Rot. Bonds1

About 1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one

1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one (PubChem CID 59704533) has the molecular formula C11H19N2O- and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one
PubChem CID59704533
Molecular FormulaC11H19N2O-
Molecular Weight195.29 g/mol
Exact Mass195.15
IUPAC Name1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one
SMILES[CH2-]N1C[C@@H]2CN(C(=O)C(C)C)C[C@@H]2C1
InChIInChI=1S/C11H19N2O/c1-8(2)11(14)13-6-9-4-12(3)5-10(9)7-13/h8-10H,3-7H2,1-2H3/q-1/t9-,10+
InChIKeyDSTBJHAVDRIGBL-AOOOYVTPSA-N
XLogP0.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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1-(3-fluoroazetidin-1-yl)-2-methylpropan-1-one
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1-(2,6-dimethylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 64593407
1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one
CID 97403222
(3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124822482
1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 131131296
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CID 176742123
(2R)-2-amino-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79180602
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
CID 106669235
2-amino-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79181117
2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
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1-(3-hydroxy-5-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 130871830

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one (CID 59704533) is 1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one is [CH2-]N1C[C@@H]2CN(C(=O)C(C)C)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one?
The InChIKey is DSTBJHAVDRIGBL-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H19N2O/c1-8(2)11(14)13-6-9-4-12(3)5-10(9)7-13/h8-10H,3-7H2,1-2H3/q-1/t9-,10+.
What are the key properties of 1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one?
1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one has a molecular weight of 195.29 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 59704533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).