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

C11H20N2O4S — CID 54951420

IUPACmethyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1C(C)CC2CNCC21
InChIInChI=1S/C11H20N2O4S/c1-7-4-9-5-12-6-10(9)13(7)18(15,16)8(2)11(14)17-3/h7-10,12H,4-6H2,1-3H3
InChIKeyYZEGMWHBLDQHBE-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.44
Rot. Bonds3

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

methyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate (PubChem CID 54951420) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate
PubChem CID54951420
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1C(C)CC2CNCC21
InChIInChI=1S/C11H20N2O4S/c1-7-4-9-5-12-6-10(9)13(7)18(15,16)8(2)11(14)17-3/h7-10,12H,4-6H2,1-3H3
InChIKeyYZEGMWHBLDQHBE-UHFFFAOYSA-N
XLogP-0.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate?
The IUPAC name of methyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate (CID 54951420) is methyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate.
What is the SMILES notation for methyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate?
The canonical SMILES for methyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate is COC(=O)C(C)S(=O)(=O)N1C(C)CC2CNCC21.
What is the InChIKey of methyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate?
The InChIKey is YZEGMWHBLDQHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-7-4-9-5-12-6-10(9)13(7)18(15,16)8(2)11(14)17-3/h7-10,12H,4-6H2,1-3H3.
What are the key properties of methyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate?
methyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate has a molecular weight of 276.36 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate is sourced from PubChem (CID 54951420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).