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

C11H20N2O4S — CID 54951766

IUPACmethyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N1C(C)CC2CNCC21
InChIInChI=1S/C11H20N2O4S/c1-8-5-9-6-12-7-10(9)13(8)18(15,16)4-3-11(14)17-2/h8-10,12H,3-7H2,1-2H3
InChIKeyXUMRNWQANPJSEJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.44
Rot. Bonds4

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

methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate (PubChem CID 54951766) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate
PubChem CID54951766
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N1C(C)CC2CNCC21
InChIInChI=1S/C11H20N2O4S/c1-8-5-9-6-12-7-10(9)13(8)18(15,16)4-3-11(14)17-2/h8-10,12H,3-7H2,1-2H3
InChIKeyXUMRNWQANPJSEJ-UHFFFAOYSA-N
XLogP-0.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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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Related Compounds

4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid
CID 54951961
N-ethyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-sulfonamide
CID 114810364
1-cyclopropylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 64555173
methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate
CID 82755874
1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598103
methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]thiophene-2-carboxylate
CID 43598033
2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid
CID 54947608
methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate
CID 65244767
2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 62050309
methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate
CID 66794420
3-(3-methoxy-3-oxopropyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
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(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate?
The IUPAC name of methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate (CID 54951766) is methyl 3-[(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 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate?
The canonical SMILES for methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate is COC(=O)CCS(=O)(=O)N1C(C)CC2CNCC21.
What is the InChIKey of methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate?
The InChIKey is XUMRNWQANPJSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-8-5-9-6-12-7-10(9)13(8)18(15,16)4-3-11(14)17-2/h8-10,12H,3-7H2,1-2H3.
What are the key properties of methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate?
methyl 3-[(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, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate is sourced from PubChem (CID 54951766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).