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

C12H20N2O3S — CID 43649161

IUPAC1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H20N2O3S/c15-12(5-9-2-4-18(16,17)8-9)14-3-1-10-6-13-7-11(10)14/h9-11,13H,1-8H2/t9?,10-,11+/m0/s1
InChIKeyLPJGLDVFWMDGLG-QXXIUIOUSA-N
MW272.37 g/mol
LogP-0.37
Rot. Bonds2

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

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone (PubChem CID 43649161) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 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-(1,1-dioxothiolan-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
PubChem CID43649161
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H20N2O3S/c15-12(5-9-2-4-18(16,17)8-9)14-3-1-10-6-13-7-11(10)14/h9-11,13H,1-8H2/t9?,10-,11+/m0/s1
InChIKeyLPJGLDVFWMDGLG-QXXIUIOUSA-N
XLogP-0.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 5-0.37
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-(1,1-dioxothiolan-3-yl)ethanone with MolForge

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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-(1,1-dioxothiolan-3-yl)ethanone?
The IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone (CID 43649161) is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone.
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-(1,1-dioxothiolan-3-yl)ethanone?
The canonical SMILES for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone is O=C(CC1CCS(=O)(=O)C1)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone?
The InChIKey is LPJGLDVFWMDGLG-QXXIUIOUSA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-12(5-9-2-4-18(16,17)8-9)14-3-1-10-6-13-7-11(10)14/h9-11,13H,1-8H2/t9?,10-,11+/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-(1,1-dioxothiolan-3-yl)ethanone?
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone has a molecular weight of 272.37 g/mol, XLogP of -0.37, 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-(1,1-dioxothiolan-3-yl)ethanone is sourced from PubChem (CID 43649161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).