1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate

C19H25NO5 — CID 10948010

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](Cc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO5/c1-5-24-17(22)15-12-14(11-13-9-7-6-8-10-13)16(21)20(15)18(23)25-19(2,3)4/h6-10,14-15H,5,11-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyLDUBNPSIHNXHQF-GJZGRUSLSA-N
MW347.41 g/mol
LogP2.94
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 10948010) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID10948010
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](Cc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO5/c1-5-24-17(22)15-12-14(11-13-9-7-6-8-10-13)16(21)20(15)18(23)25-19(2,3)4/h6-10,14-15H,5,11-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyLDUBNPSIHNXHQF-GJZGRUSLSA-N
XLogP2.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-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-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 10959394
1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 11133646
2-O-benzyl 1-O-tert-butyl 4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 4641262
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 150681738
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate
CID 161271399
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-but-2-ynyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11793581
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate
CID 10452806
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 10948010) is 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@H](Cc2ccccc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is LDUBNPSIHNXHQF-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25NO5/c1-5-24-17(22)15-12-14(11-13-9-7-6-8-10-13)16(21)20(15)18(23)25-19(2,3)4/h6-10,14-15H,5,11-12H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10948010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).