ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate

C8H15NO6S — CID 106672320

IUPACethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CC(O)C(O)C1
InChIInChI=1S/C8H15NO6S/c1-2-15-8(12)5-16(13,14)9-3-6(10)7(11)4-9/h6-7,10-11H,2-5H2,1H3
InChIKeyNNVKYZKIQCPCOV-UHFFFAOYSA-N
MW253.28 g/mol
LogP-2.08
Rot. Bonds4

About ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate

ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate (PubChem CID 106672320) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate
PubChem CID106672320
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Nameethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CC(O)C(O)C1
InChIInChI=1S/C8H15NO6S/c1-2-15-8(12)5-16(13,14)9-3-6(10)7(11)4-9/h6-7,10-11H,2-5H2,1H3
InChIKeyNNVKYZKIQCPCOV-UHFFFAOYSA-N
XLogP-2.08
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-hydroxypyrrolidin-1-yl)sulfonylacetate
CID 62917298
ethyl 2-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylacetate
CID 114501652
ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate
CID 62371349
2-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]acetic acid
CID 79609171
(2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999845
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 55177374
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 63125440
ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)acetate
CID 78931811
ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate
CID 55135460
ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate
CID 63341432
ethyl 4-(3,4-dihydroxypyrrolidin-1-yl)-4-oxobutanoate
CID 106668262
ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate
CID 63341049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate?
The IUPAC name of ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate (CID 106672320) is ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate?
The canonical SMILES for ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate is CCOC(=O)CS(=O)(=O)N1CC(O)C(O)C1.
What is the InChIKey of ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate?
The InChIKey is NNVKYZKIQCPCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-2-15-8(12)5-16(13,14)9-3-6(10)7(11)4-9/h6-7,10-11H,2-5H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate?
ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate has a molecular weight of 253.28 g/mol, XLogP of -2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate is sourced from PubChem (CID 106672320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).