tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C24H38N2O5 — CID 88856844

IUPACtert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H]1C[C@H](/C=C/C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O5/c1-9-11-16-14-19(25(15-16)22(29)31-24(6,7)8)20(27)26-17(10-2)12-13-18(26)21(28)30-23(3,4)5/h9-11,16-19H,2,12-15H2,1,3-8H3/b11-9+/t16-,17+,18-,19-/m0/s1
InChIKeyHDBHCSWBKWXSIX-JRFOOBPTSA-N
MW434.58 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 88856844) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID88856844
Molecular FormulaC24H38N2O5
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Nametert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H]1C[C@H](/C=C/C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O5/c1-9-11-16-14-19(25(15-16)22(29)31-24(6,7)8)20(27)26-17(10-2)12-13-18(26)21(28)30-23(3,4)5/h9-11,16-19H,2,12-15H2,1,3-8H3/b11-9+/t16-,17+,18-,19-/m0/s1
InChIKeyHDBHCSWBKWXSIX-JRFOOBPTSA-N
XLogP4.08
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.08
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,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 88856844) is tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is C=C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H]1C[C@H](/C=C/C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is HDBHCSWBKWXSIX-JRFOOBPTSA-N. The full InChI is InChI=1S/C24H38N2O5/c1-9-11-16-14-19(25(15-16)22(29)31-24(6,7)8)20(27)26-17(10-2)12-13-18(26)21(28)30-23(3,4)5/h9-11,16-19H,2,12-15H2,1,3-8H3/b11-9+/t16-,17+,18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 88856844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).