tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C23H36N2O5 — CID 56849905

IUPACtert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESC=C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)N1[C@@H](C=C)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O5/c1-9-15-13-14-24(21(28)30-23(6,7)8)18(15)19(26)25-16(10-2)11-12-17(25)20(27)29-22(3,4)5/h9-10,15-18H,1-2,11-14H2,3-8H3/t15-,16-,17-,18-/m0/s1
InChIKeyMBNBRZFPOWIDOP-XSLAGTTESA-N
MW420.55 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 56849905) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID56849905
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Nametert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESC=C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)N1[C@@H](C=C)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O5/c1-9-15-13-14-24(21(28)30-23(6,7)8)18(15)19(26)25-16(10-2)11-12-17(25)20(27)29-22(3,4)5/h9-10,15-18H,1-2,11-14H2,3-8H3/t15-,16-,17-,18-/m0/s1
InChIKeyMBNBRZFPOWIDOP-XSLAGTTESA-N
XLogP3.69
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 ≤ 53.69
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 (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 56849905) is tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is C=C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)N1[C@@H](C=C)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is MBNBRZFPOWIDOP-XSLAGTTESA-N. The full InChI is InChI=1S/C23H36N2O5/c1-9-15-13-14-24(21(28)30-23(6,7)8)18(15)19(26)25-16(10-2)11-12-17(25)20(27)29-22(3,4)5/h9-10,15-18H,1-2,11-14H2,3-8H3/t15-,16-,17-,18-/m0/s1.
What are the key properties of tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 56849905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).