tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate

C29H32N2O6 — CID 67595954

IUPACtert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1cccc(C(C)(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2occ3cc(C#N)ccc23)c1
InChIInChI=1S/C29H32N2O6/c1-6-34-26(32)20-8-7-9-22(15-20)29(5,25-24-11-10-19(16-30)14-21(24)18-35-25)36-23-12-13-31(17-23)27(33)37-28(2,3)4/h7-11,14-15,18,23H,6,12-13,17H2,1-5H3/t23-,29?/m0/s1
InChIKeyHSFHFPHMNQWIEV-QASNXKAYSA-N
MW504.58 g/mol
LogP5.77
Rot. Bonds6

About tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate (PubChem CID 67595954) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate
PubChem CID67595954
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Nametert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1cccc(C(C)(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2occ3cc(C#N)ccc23)c1
InChIInChI=1S/C29H32N2O6/c1-6-34-26(32)20-8-7-9-22(15-20)29(5,25-24-11-10-19(16-30)14-21(24)18-35-25)36-23-12-13-31(17-23)27(33)37-28(2,3)4/h7-11,14-15,18,23H,6,12-13,17H2,1-5H3/t23-,29?/m0/s1
InChIKeyHSFHFPHMNQWIEV-QASNXKAYSA-N
XLogP5.77
TPSA102.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate (CID 67595954) is tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate is CCOC(=O)c1cccc(C(C)(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2occ3cc(C#N)ccc23)c1.
What is the InChIKey of tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is HSFHFPHMNQWIEV-QASNXKAYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-6-34-26(32)20-8-7-9-22(15-20)29(5,25-24-11-10-19(16-30)14-21(24)18-35-25)36-23-12-13-31(17-23)27(33)37-28(2,3)4/h7-11,14-15,18,23H,6,12-13,17H2,1-5H3/t23-,29?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[1-(5-cyano-2-benzofuran-1-yl)-1-(3-ethoxycarbonylphenyl)ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67595954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).