(2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C9H15NO7S — CID 78999845

IUPAC(2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCOC(=O)CS(=O)(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C9H15NO7S/c1-2-17-8(12)5-18(15,16)10-4-6(11)3-7(10)9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14)/t6-,7-/m1/s1
InChIKeyHETQELIEAFQVDZ-RNFRBKRXSA-N
MW281.29 g/mol
LogP-1.60
Rot. Bonds5

About (2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 78999845) has the molecular formula C9H15NO7S and a molecular weight of 281.29 g/mol. Its IUPAC name is (2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID78999845
Molecular FormulaC9H15NO7S
Molecular Weight281.29 g/mol
Exact Mass281.06
IUPAC Name(2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCOC(=O)CS(=O)(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C9H15NO7S/c1-2-17-8(12)5-18(15,16)10-4-6(11)3-7(10)9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14)/t6-,7-/m1/s1
InChIKeyHETQELIEAFQVDZ-RNFRBKRXSA-N
XLogP-1.60
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(3-ethoxy-3-oxopropyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61459284
(2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
CID 64712340
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422077
(2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 64714253
(2S)-1-(cyclopropylmethylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64987540
ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate
CID 106672320
1-(ethylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114805196
ethyl 2-(3-hydroxypyrrolidin-1-yl)sulfonylacetate
CID 62917298
(2S)-1-(dipropylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61143709
3-(2-ethoxy-2-oxoethyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 55235723
(2R,4R)-1-(2-ethoxyacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778390
(2R,4R)-4-hydroxy-1-(methoxycarbonylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 104929151

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 78999845) is (2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is CCOC(=O)CS(=O)(=O)N1C[C@H](O)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is HETQELIEAFQVDZ-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H15NO7S/c1-2-17-8(12)5-18(15,16)10-4-6(11)3-7(10)9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14)/t6-,7-/m1/s1.
What are the key properties of (2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 281.29 g/mol, XLogP of -1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78999845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).