tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C23H36N2O5 — CID 118680066

IUPACtert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@]1(C=C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O5/c1-9-16-12-13-17(18(26)29-21(3,4)5)25(16)19(27)23(10-2)14-11-15-24(23)20(28)30-22(6,7)8/h9-10,16-17H,1-2,11-15H2,3-8H3/t16-,17+,23+/m1/s1
InChIKeyZAJLBFSIDWXFDE-DGGJZMOXSA-N
MW420.55 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 118680066) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID118680066
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Nametert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@]1(C=C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O5/c1-9-16-12-13-17(18(26)29-21(3,4)5)25(16)19(27)23(10-2)14-11-15-24(23)20(28)30-22(6,7)8/h9-10,16-17H,1-2,11-15H2,3-8H3/t16-,17+,23+/m1/s1
InChIKeyZAJLBFSIDWXFDE-DGGJZMOXSA-N
XLogP3.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 118680066) is tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is C=C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@]1(C=C)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is ZAJLBFSIDWXFDE-DGGJZMOXSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-9-16-12-13-17(18(26)29-21(3,4)5)25(16)19(27)23(10-2)14-11-15-24(23)20(28)30-22(6,7)8/h9-10,16-17H,1-2,11-15H2,3-8H3/t16-,17+,23+/m1/s1.
What are the key properties of tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118680066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).