1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate

C17H25NO4 — CID 146290748

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C2C=CC=CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-13(12-8-6-5-7-9-12)10-11-14(18)15(19)21-4/h5-8,12-14H,9-11H2,1-4H3/t12?,13-,14+/m1/s1
InChIKeyCNCOYAQWMDBXKW-IUZLNWEFSA-N
MW307.39 g/mol
LogP3.06
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate (PubChem CID 146290748) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate
PubChem CID146290748
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C2C=CC=CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-13(12-8-6-5-7-9-12)10-11-14(18)15(19)21-4/h5-8,12-14H,9-11H2,1-4H3/t12?,13-,14+/m1/s1
InChIKeyCNCOYAQWMDBXKW-IUZLNWEFSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate (CID 146290748) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@H](C2C=CC=CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate?
The InChIKey is CNCOYAQWMDBXKW-IUZLNWEFSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-13(12-8-6-5-7-9-12)10-11-14(18)15(19)21-4/h5-8,12-14H,9-11H2,1-4H3/t12?,13-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.06, 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-cyclohexa-2,4-dien-1-ylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 146290748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).