methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate

C9H18N2O5S — CID 104919602

IUPACmethyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CC(CO)C1
InChIInChI=1S/C9H18N2O5S/c1-10(4-3-9(13)16-2)17(14,15)11-5-8(6-11)7-12/h8,12H,3-7H2,1-2H3
InChIKeyNPOLPSCFQMLFCX-UHFFFAOYSA-N
MW266.32 g/mol
LogP-1.35
Rot. Bonds6

About methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate

methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate (PubChem CID 104919602) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate
PubChem CID104919602
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Namemethyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CC(CO)C1
InChIInChI=1S/C9H18N2O5S/c1-10(4-3-9(13)16-2)17(14,15)11-5-8(6-11)7-12/h8,12H,3-7H2,1-2H3
InChIKeyNPOLPSCFQMLFCX-UHFFFAOYSA-N
XLogP-1.35
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate (CID 104919602) is methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)N1CC(CO)C1.
What is the InChIKey of methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate?
The InChIKey is NPOLPSCFQMLFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-10(4-3-9(13)16-2)17(14,15)11-5-8(6-11)7-12/h8,12H,3-7H2,1-2H3.
What are the key properties of methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate?
methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate has a molecular weight of 266.32 g/mol, XLogP of -1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-methylamino]propanoate is sourced from PubChem (CID 104919602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).