1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate

C14H23NO5 — CID 102236357

IUPAC1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate
SMILESC/C=C1\[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@@]1(C)O
InChIInChI=1S/C14H23NO5/c1-7-9-10(11(16)19-6)15(8-14(9,5)18)12(17)20-13(2,3)4/h7,10,18H,8H2,1-6H3/b9-7+/t10-,14+/m0/s1
InChIKeyHHELZVKGVZSHMG-ALULBFEUSA-N
MW285.34 g/mol
LogP1.48
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 102236357) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate
PubChem CID102236357
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate
SMILESC/C=C1\[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@@]1(C)O
InChIInChI=1S/C14H23NO5/c1-7-9-10(11(16)19-6)15(8-14(9,5)18)12(17)20-13(2,3)4/h7,10,18H,8H2,1-6H3/b9-7+/t10-,14+/m0/s1
InChIKeyHHELZVKGVZSHMG-ALULBFEUSA-N
XLogP1.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate 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

1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate
CID 155973176
1-O-tert-butyl 2-O-methyl (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 90247590
1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
CID 66788552
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate
CID 66828798
1-O-tert-butyl 2-O-methyl 3-propylidenepiperidine-1,2-dicarboxylate
CID 69361478
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate
CID 66828744
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl (4Z)-4-(methoxymethylidene)piperidine-1,2-dicarboxylate
CID 163294572
1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 70276073
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate
CID 158301107
5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
CID 147818184

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate (CID 102236357) is 1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate is C/C=C1\[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@@]1(C)O.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is HHELZVKGVZSHMG-ALULBFEUSA-N. The full InChI is InChI=1S/C14H23NO5/c1-7-9-10(11(16)19-6)15(8-14(9,5)18)12(17)20-13(2,3)4/h7,10,18H,8H2,1-6H3/b9-7+/t10-,14+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 102236357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).