5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole

C12H19N3O3S — CID 43598046

IUPAC5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole
SMILESCc1cc(CS(=O)(=O)N2C(C)CC3CNCC32)no1
InChIInChI=1S/C12H19N3O3S/c1-8-3-10-5-13-6-12(10)15(8)19(16,17)7-11-4-9(2)18-14-11/h4,8,10,12-13H,3,5-7H2,1-2H3
InChIKeyXNCVBNJCMMMMGP-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.50
Rot. Bonds3

About 5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole

5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole (PubChem CID 43598046) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole
PubChem CID43598046
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole
SMILESCc1cc(CS(=O)(=O)N2C(C)CC3CNCC32)no1
InChIInChI=1S/C12H19N3O3S/c1-8-3-10-5-13-6-12(10)15(8)19(16,17)7-11-4-9(2)18-14-11/h4,8,10,12-13H,3,5-7H2,1-2H3
InChIKeyXNCVBNJCMMMMGP-UHFFFAOYSA-N
XLogP0.50
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole (CID 43598046) is 5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole is Cc1cc(CS(=O)(=O)N2C(C)CC3CNCC32)no1.
What is the InChIKey of 5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole?
The InChIKey is XNCVBNJCMMMMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8-3-10-5-13-6-12(10)15(8)19(16,17)7-11-4-9(2)18-14-11/h4,8,10,12-13H,3,5-7H2,1-2H3.
What are the key properties of 5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole?
5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole has a molecular weight of 285.37 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]-1,2-oxazole is sourced from PubChem (CID 43598046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).