methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate

C8H15NO5S — CID 79031111

IUPACmethyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CC[C@H](O)C1
InChIInChI=1S/C8H15NO5S/c1-6(8(11)14-2)15(12,13)9-4-3-7(10)5-9/h6-7,10H,3-5H2,1-2H3/t6?,7-/m0/s1
InChIKeyKJDLLNPNPVWQCY-MLWJPKLSSA-N
MW237.28 g/mol
LogP-1.06
Rot. Bonds3

About methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate

methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate (PubChem CID 79031111) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate
PubChem CID79031111
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Namemethyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CC[C@H](O)C1
InChIInChI=1S/C8H15NO5S/c1-6(8(11)14-2)15(12,13)9-4-3-7(10)5-9/h6-7,10H,3-5H2,1-2H3/t6?,7-/m0/s1
InChIKeyKJDLLNPNPVWQCY-MLWJPKLSSA-N
XLogP-1.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate
CID 103976029
methyl 2-(3-aminopiperidin-1-yl)sulfonylpropanoate
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(3R)-1-(1-methoxy-1-oxopropan-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 81120444
methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate
CID 61459480
methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate
CID 63873879
(3S)-1-butan-2-ylsulfonylpyrrolidin-3-ol
CID 130618905
(3S)-1-(difluoromethylsulfonyl)pyrrolidin-3-ol
CID 79030730
methyl 2-(3-hydroxypyrrolidin-1-yl)propanoate
CID 62918498
methyl 2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylacetate
CID 66291556
(3R)-1-methylsulfonylpyrrolidin-3-ol
CID 78998740
1-methylsulfonylpyrrolidin-3-ol
CID 20745843
methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate
CID 102680932

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate?
The IUPAC name of methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate (CID 79031111) is methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate.
What is the SMILES notation for methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate?
The canonical SMILES for methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate is COC(=O)C(C)S(=O)(=O)N1CC[C@H](O)C1.
What is the InChIKey of methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate?
The InChIKey is KJDLLNPNPVWQCY-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-6(8(11)14-2)15(12,13)9-4-3-7(10)5-9/h6-7,10H,3-5H2,1-2H3/t6?,7-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate?
methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate has a molecular weight of 237.28 g/mol, XLogP of -1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate is sourced from PubChem (CID 79031111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).