tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate

C27H33NO4 — CID 101156549

IUPACtert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)/C=C/C1C(C(=O)OC(C)(C)C)CC(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C27H33NO4/c1-5-31-25(29)17-16-23-22(26(30)32-27(2,3)4)18-24(21-14-10-7-11-15-21)28(23)19-20-12-8-6-9-13-20/h6-17,22-24H,5,18-19H2,1-4H3/b17-16+
InChIKeyWAIRRAXSFQEQIM-WUKNDPDISA-N
MW435.56 g/mol
LogP5.08
Rot. Bonds7

About tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate

tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate (PubChem CID 101156549) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate
PubChem CID101156549
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Nametert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)/C=C/C1C(C(=O)OC(C)(C)C)CC(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C27H33NO4/c1-5-31-25(29)17-16-23-22(26(30)32-27(2,3)4)18-24(21-14-10-7-11-15-21)28(23)19-20-12-8-6-9-13-20/h6-17,22-24H,5,18-19H2,1-4H3/b17-16+
InChIKeyWAIRRAXSFQEQIM-WUKNDPDISA-N
XLogP5.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate (CID 101156549) is tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate is CCOC(=O)/C=C/C1C(C(=O)OC(C)(C)C)CC(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate?
The InChIKey is WAIRRAXSFQEQIM-WUKNDPDISA-N. The full InChI is InChI=1S/C27H33NO4/c1-5-31-25(29)17-16-23-22(26(30)32-27(2,3)4)18-24(21-14-10-7-11-15-21)28(23)19-20-12-8-6-9-13-20/h6-17,22-24H,5,18-19H2,1-4H3/b17-16+.
What are the key properties of tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate?
tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate has a molecular weight of 435.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 101156549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).