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

C17H21NO5 — CID 10615573

IUPAC1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-15(20)13-9-10-14(19)18(13)16(21)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyVLWCTEHZKXFOHR-ZDUSSCGKSA-N
MW319.36 g/mol
LogP2.66
Rot. Bonds3

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

1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 10615573) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID10615573
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-15(20)13-9-10-14(19)18(13)16(21)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyVLWCTEHZKXFOHR-ZDUSSCGKSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate (CID 10615573) is 1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is VLWCTEHZKXFOHR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,3)23-15(20)13-9-10-14(19)18(13)16(21)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10615573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).