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

C17H21NO5 — CID 10958148

IUPAC2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-10-13(19)9-14(18)15(20)22-11-12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3/t14-/m0/s1
InChIKeyJBOGNSRGCLEJEM-AWEZNQCLSA-N
MW319.36 g/mol
LogP2.31
Rot. Bonds3

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

2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 10958148) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
PubChem CID10958148
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-10-13(19)9-14(18)15(20)22-11-12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3/t14-/m0/s1
InChIKeyJBOGNSRGCLEJEM-AWEZNQCLSA-N
XLogP2.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
CID 10568792
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate (CID 10958148) is 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is JBOGNSRGCLEJEM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-10-13(19)9-14(18)15(20)22-11-12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10958148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).