ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate

C11H17NO6 — CID 34175728

IUPACethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)CN1C[C@H](O)[C@H](C(=O)OCC)C1=O
InChIInChI=1S/C11H17NO6/c1-3-17-8(14)6-12-5-7(13)9(10(12)15)11(16)18-4-2/h7,9,13H,3-6H2,1-2H3/t7-,9-/m0/s1
InChIKeyYHVCMAOCJVOQEI-CBAPKCEASA-N
MW259.26 g/mol
LogP-1.07
Rot. Bonds5

About ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate

ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate (PubChem CID 34175728) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate
PubChem CID34175728
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Nameethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)CN1C[C@H](O)[C@H](C(=O)OCC)C1=O
InChIInChI=1S/C11H17NO6/c1-3-17-8(14)6-12-5-7(13)9(10(12)15)11(16)18-4-2/h7,9,13H,3-6H2,1-2H3/t7-,9-/m0/s1
InChIKeyYHVCMAOCJVOQEI-CBAPKCEASA-N
XLogP-1.07
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate
CID 135020757
ethyl 2-(4-amino-2-oxopyrrolidin-1-yl)acetate
CID 53396184
ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate
CID 2851731
ethyl 4-(3,4-dihydroxypyrrolidin-1-yl)-4-oxobutanoate
CID 106668262
ethyl 2-(3-methyl-2-oxopiperidin-1-yl)acetate
CID 104679887
ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
CID 102264565
ethyl 2-[(4R)-2-oxo-4-pentylpyrrolidin-1-yl]acetate
CID 68572704
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate
CID 86739550
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
CID 71328527
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
ethyl 1-(2-ethoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
CID 85231054

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate (CID 34175728) is ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate is CCOC(=O)CN1C[C@H](O)[C@H](C(=O)OCC)C1=O.
What is the InChIKey of ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate?
The InChIKey is YHVCMAOCJVOQEI-CBAPKCEASA-N. The full InChI is InChI=1S/C11H17NO6/c1-3-17-8(14)6-12-5-7(13)9(10(12)15)11(16)18-4-2/h7,9,13H,3-6H2,1-2H3/t7-,9-/m0/s1.
What are the key properties of ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate?
ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate has a molecular weight of 259.26 g/mol, XLogP of -1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 34175728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).