methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate

C7H14N2O4S — CID 65244767

IUPACmethyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)N1CC(N)C1
InChIInChI=1S/C7H14N2O4S/c1-13-7(10)2-3-14(11,12)9-4-6(8)5-9/h6H,2-5,8H2,1H3
InChIKeyZFQDHWWNADUDFQ-UHFFFAOYSA-N
MW222.27 g/mol
LogP-1.48
Rot. Bonds4

About methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate

methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate (PubChem CID 65244767) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate
PubChem CID65244767
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Namemethyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)N1CC(N)C1
InChIInChI=1S/C7H14N2O4S/c1-13-7(10)2-3-14(11,12)9-4-6(8)5-9/h6H,2-5,8H2,1H3
InChIKeyZFQDHWWNADUDFQ-UHFFFAOYSA-N
XLogP-1.48
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate
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methyl 4-(azocan-1-ylsulfonyl)butanoate
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methyl 4-(4-ethoxypiperidin-1-yl)sulfonylbutanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate?
The IUPAC name of methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate (CID 65244767) is methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)N1CC(N)C1.
What is the InChIKey of methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate?
The InChIKey is ZFQDHWWNADUDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4S/c1-13-7(10)2-3-14(11,12)9-4-6(8)5-9/h6H,2-5,8H2,1H3.
What are the key properties of methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate?
methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate has a molecular weight of 222.27 g/mol, XLogP of -1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate is sourced from PubChem (CID 65244767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).