1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate

C15H23NO4 — CID 102050143

IUPAC1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate
SMILESC=C[C@@H]1CC[C@@](C=C)(C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-7-11-9-10-15(8-2,12(17)19-6)16(11)13(18)20-14(3,4)5/h7-8,11H,1-2,9-10H2,3-6H3/t11-,15+/m1/s1
InChIKeyXYFRRNYRUVQMHO-ABAIWWIYSA-N
MW281.35 g/mol
LogP2.67
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 102050143) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID102050143
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate
SMILESC=C[C@@H]1CC[C@@](C=C)(C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-7-11-9-10-15(8-2,12(17)19-6)16(11)13(18)20-14(3,4)5/h7-8,11H,1-2,9-10H2,3-6H3/t11-,15+/m1/s1
InChIKeyXYFRRNYRUVQMHO-ABAIWWIYSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.67
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 (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate (CID 102050143) is 1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate is C=C[C@@H]1CC[C@@](C=C)(C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is XYFRRNYRUVQMHO-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-7-11-9-10-15(8-2,12(17)19-6)16(11)13(18)20-14(3,4)5/h7-8,11H,1-2,9-10H2,3-6H3/t11-,15+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.67, 3 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 (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 102050143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).