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

C10H18N2O3S — CID 104520615

IUPAC1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)N1CC[C@H]2CNC[C@H]21)S(C)(=O)=O
InChIInChI=1S/C10H18N2O3S/c1-7(16(2,14)15)10(13)12-4-3-8-5-11-6-9(8)12/h7-9,11H,3-6H2,1-2H3/t7?,8-,9+/m0/s1
InChIKeyIZYZKDSEEREEPD-SXNZSPLWSA-N
MW246.33 g/mol
LogP-0.76
Rot. Bonds2

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

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 104520615) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID104520615
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)N1CC[C@H]2CNC[C@H]21)S(C)(=O)=O
InChIInChI=1S/C10H18N2O3S/c1-7(16(2,14)15)10(13)12-4-3-8-5-11-6-9(8)12/h7-9,11H,3-6H2,1-2H3/t7?,8-,9+/m0/s1
InChIKeyIZYZKDSEEREEPD-SXNZSPLWSA-N
XLogP-0.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS,6aS)-N,N-diethyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 79161578
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 43596676
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]butan-1-one
CID 43594752
1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-methoxyethanone
CID 76897398
3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid
CID 102776307
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
1-(4-hydroxypiperidin-1-yl)-2-methylsulfonylpropan-1-one
CID 115582876
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methylpiperidin-1-yl)methanone
CID 79162739
N-methyl-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-sulfonamide
CID 76904465
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1-propan-2-ylpyrrol-2-yl)methanone
CID 43639228
tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid
CID 156758123
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(5-methyloxolan-2-yl)methanone
CID 81330076

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one (CID 104520615) is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one is CC(C(=O)N1CC[C@H]2CNC[C@H]21)S(C)(=O)=O.
What is the InChIKey of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is IZYZKDSEEREEPD-SXNZSPLWSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-7(16(2,14)15)10(13)12-4-3-8-5-11-6-9(8)12/h7-9,11H,3-6H2,1-2H3/t7?,8-,9+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one?
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 246.33 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 104520615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).