2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate

C17H19NO5 — CID 126970546

IUPAC2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3/t13-/m0/s1
InChIKeyXUDOGKHUZLEIRU-ZDUSSCGKSA-N
MW317.34 g/mol
LogP2.43
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate (PubChem CID 126970546) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
PubChem CID126970546
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3/t13-/m0/s1
InChIKeyXUDOGKHUZLEIRU-ZDUSSCGKSA-N
XLogP2.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
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tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
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6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate (CID 126970546) is 2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)C=C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate?
The InChIKey is XUDOGKHUZLEIRU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.43, 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)-5-oxo-2H-pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 126970546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).