methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate

C11H20N2O5S — CID 61460139

IUPACmethyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate
SMILESCNC(=O)C1CCCN1S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C11H20N2O5S/c1-12-11(15)9-5-3-7-13(9)19(16,17)8-4-6-10(14)18-2/h9H,3-8H2,1-2H3,(H,12,15)
InChIKeyKTWFLKASADVVOL-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.52
Rot. Bonds6

About methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate

methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate (PubChem CID 61460139) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate
PubChem CID61460139
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Namemethyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate
SMILESCNC(=O)C1CCCN1S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C11H20N2O5S/c1-12-11(15)9-5-3-7-13(9)19(16,17)8-4-6-10(14)18-2/h9H,3-8H2,1-2H3,(H,12,15)
InChIKeyKTWFLKASADVVOL-UHFFFAOYSA-N
XLogP-0.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
CID 79034671
methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate
CID 78993753
4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
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methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460575
methyl 4-(azocan-1-ylsulfonyl)butanoate
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methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate
CID 99636403
methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate
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methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
CID 63852603
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CID 60811787

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate?
The IUPAC name of methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate (CID 61460139) is methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate.
What is the SMILES notation for methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate?
The canonical SMILES for methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate is CNC(=O)C1CCCN1S(=O)(=O)CCCC(=O)OC.
What is the InChIKey of methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate?
The InChIKey is KTWFLKASADVVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-12-11(15)9-5-3-7-13(9)19(16,17)8-4-6-10(14)18-2/h9H,3-8H2,1-2H3,(H,12,15).
What are the key properties of methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate?
methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate has a molecular weight of 292.36 g/mol, XLogP of -0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate is sourced from PubChem (CID 61460139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).