methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate

C10H19NO5S — CID 62371167

IUPACmethyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C10H19NO5S/c1-16-10(13)3-2-6-17(14,15)11-5-4-9(7-11)8-12/h9,12H,2-8H2,1H3
InChIKeyKAIMALAGOIYKBJ-UHFFFAOYSA-N
MW265.33 g/mol
LogP-0.42
Rot. Bonds6

About methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate

methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate (PubChem CID 62371167) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
PubChem CID62371167
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Namemethyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C10H19NO5S/c1-16-10(13)3-2-6-17(14,15)11-5-4-9(7-11)8-12/h9,12H,2-8H2,1H3
InChIKeyKAIMALAGOIYKBJ-UHFFFAOYSA-N
XLogP-0.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
methyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate
CID 62370432
methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate
CID 80552640
methyl 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoate
CID 55168861
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate
CID 115307199
methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
CID 63852603
methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate
CID 115634589
methyl 4-(4-ethoxypiperidin-1-yl)sulfonylbutanoate
CID 61460355
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
methyl 4-[3-(methanesulfonamido)piperidin-1-yl]sulfonylbutanoate
CID 61460744
methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
CID 61457490

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate?
The IUPAC name of methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate (CID 62371167) is methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate.
What is the SMILES notation for methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate?
The canonical SMILES for methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CCC(CO)C1.
What is the InChIKey of methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate?
The InChIKey is KAIMALAGOIYKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-16-10(13)3-2-6-17(14,15)11-5-4-9(7-11)8-12/h9,12H,2-8H2,1H3.
What are the key properties of methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate?
methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate has a molecular weight of 265.33 g/mol, XLogP of -0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate is sourced from PubChem (CID 62371167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).