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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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).