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

C11H17N3O3S — CID 43597578

IUPAC3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CS(=O)(=O)N2CC[C@H]3CNC[C@H]32)no1
InChIInChI=1S/C11H17N3O3S/c1-8-4-10(13-17-8)7-18(15,16)14-3-2-9-5-12-6-11(9)14/h4,9,11-12H,2-3,5-7H2,1H3/t9-,11+/m0/s1
InChIKeyNJVUBXUIYWBFJE-GXSJLCMTSA-N
MW271.34 g/mol
LogP0.11
Rot. Bonds3

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

3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole (PubChem CID 43597578) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole
PubChem CID43597578
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CS(=O)(=O)N2CC[C@H]3CNC[C@H]32)no1
InChIInChI=1S/C11H17N3O3S/c1-8-4-10(13-17-8)7-18(15,16)14-3-2-9-5-12-6-11(9)14/h4,9,11-12H,2-3,5-7H2,1H3/t9-,11+/m0/s1
InChIKeyNJVUBXUIYWBFJE-GXSJLCMTSA-N
XLogP0.11
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole (CID 43597578) is 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole is Cc1cc(CS(=O)(=O)N2CC[C@H]3CNC[C@H]32)no1.
What is the InChIKey of 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole?
The InChIKey is NJVUBXUIYWBFJE-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-8-4-10(13-17-8)7-18(15,16)14-3-2-9-5-12-6-11(9)14/h4,9,11-12H,2-3,5-7H2,1H3/t9-,11+/m0/s1.
What are the key properties of 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole?
3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole has a molecular weight of 271.34 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonylmethyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 43597578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).