2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate

C13H21NO6 — CID 71520157

IUPAC2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(=O)C(C)C)C[C@@H](O)CN1C(=O)OC
InChIInChI=1S/C13H21NO6/c1-5-20-11(17)13(10(16)8(2)3)6-9(15)7-14(13)12(18)19-4/h8-9,15H,5-7H2,1-4H3/t9-,13+/m1/s1
InChIKeyDLZLGUJABSJTHP-RNCFNFMXSA-N
MW287.31 g/mol
LogP0.35
Rot. Bonds4

About 2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate

2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 71520157) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate
PubChem CID71520157
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(=O)C(C)C)C[C@@H](O)CN1C(=O)OC
InChIInChI=1S/C13H21NO6/c1-5-20-11(17)13(10(16)8(2)3)6-9(15)7-14(13)12(18)19-4/h8-9,15H,5-7H2,1-4H3/t9-,13+/m1/s1
InChIKeyDLZLGUJABSJTHP-RNCFNFMXSA-N
XLogP0.35
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate
CID 71520158
diethyl 2-acetylaziridine-1,2-dicarboxylate
CID 15506302
(2R,4R)-2-tert-butyl-2-(3-ethoxy-3-oxopropyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 67269776
ethyl 2-hydroxy-1-methoxycyclopropane-1-carboxylate
CID 123166470
ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
2-O'-ethyl 2-O-methyl 1-methoxyaziridine-2,2-dicarboxylate
CID 593823
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
ethyl 2-hydroxy-5-methylidene-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 118132079
diethyl butanedioate;1-(1-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol
CID 67825631
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
ethyl 2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)propanoate
CID 102280633
ethyl 1-amino-3-propan-2-ylcyclobutane-1-carboxylate
CID 103563412

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate (CID 71520157) is 2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@]1(C(=O)C(C)C)C[C@@H](O)CN1C(=O)OC.
What is the InChIKey of 2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is DLZLGUJABSJTHP-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H21NO6/c1-5-20-11(17)13(10(16)8(2)3)6-9(15)7-14(13)12(18)19-4/h8-9,15H,5-7H2,1-4H3/t9-,13+/m1/s1.
What are the key properties of 2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate?
2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 287.31 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 71520157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).