1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate

C17H21NO4 — CID 11197438

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C=C[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-13(12-8-6-5-7-9-12)10-11-14(18)15(19)21-4/h5-11,13-14H,1-4H3/t13-,14+/m1/s1
InChIKeyFRSSUBNNRGPIKG-KGLIPLIRSA-N
MW303.36 g/mol
LogP3.08
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 11197438) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID11197438
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C=C[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-13(12-8-6-5-7-9-12)10-11-14(18)15(19)21-4/h5-11,13-14H,1-4H3/t13-,14+/m1/s1
InChIKeyFRSSUBNNRGPIKG-KGLIPLIRSA-N
XLogP3.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate (CID 11197438) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate is COC(=O)[C@@H]1C=C[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is FRSSUBNNRGPIKG-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-13(12-8-6-5-7-9-12)10-11-14(18)15(19)21-4/h5-11,13-14H,1-4H3/t13-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 11197438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).