methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate

C8H16N2O4S — CID 79684956

IUPACmethyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N[C@H]1CCNC1
InChIInChI=1S/C8H16N2O4S/c1-14-8(11)3-5-15(12,13)10-7-2-4-9-6-7/h7,9-10H,2-6H2,1H3/t7-/m0/s1
InChIKeyJJQGUIXOGKWACL-ZETCQYMHSA-N
MW236.29 g/mol
LogP-1.17
Rot. Bonds5

About methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate

methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate (PubChem CID 79684956) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate
PubChem CID79684956
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Namemethyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N[C@H]1CCNC1
InChIInChI=1S/C8H16N2O4S/c1-14-8(11)3-5-15(12,13)10-7-2-4-9-6-7/h7,9-10H,2-6H2,1H3/t7-/m0/s1
InChIKeyJJQGUIXOGKWACL-ZETCQYMHSA-N
XLogP-1.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-pyrrolidin-3-ylpropane-1-sulfonamide;hydrochloride
CID 50988223
N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide
CID 79684935
3,3-dimethyl-N-pyrrolidin-3-ylbutane-1-sulfonamide
CID 103828888
methyl 3-(2-pyrrolidin-3-ylethylsulfamoyl)propanoate
CID 55247848
2-methoxy-N-[(3R)-piperidin-3-yl]ethanesulfonamide
CID 104645644
methyl 4-(pyrrolidin-3-ylmethylsulfamoyl)butanoate
CID 80563588
methyl 3-(2-piperidin-4-yloxyethylsulfamoyl)propanoate
CID 55250997
methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate
CID 82755874
methyl 3-(piperidin-4-ylamino)propanoate
CID 54537076
2-piperidin-2-yl-N-pyrrolidin-3-ylethanesulfonamide
CID 115048876
propane;N-pyrrolidin-3-ylmethanesulfonamide
CID 143474568
methyl 4-[(4-hydroxycyclohexyl)sulfamoyl]butanoate
CID 54952583

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate?
The IUPAC name of methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate (CID 79684956) is methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)N[C@H]1CCNC1.
What is the InChIKey of methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate?
The InChIKey is JJQGUIXOGKWACL-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-14-8(11)3-5-15(12,13)10-7-2-4-9-6-7/h7,9-10H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate?
methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate has a molecular weight of 236.29 g/mol, XLogP of -1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate is sourced from PubChem (CID 79684956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).