tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate

C22H22N2O3 — CID 12056204

IUPACtert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H22N2O3/c1-22(2,3)27-21(26)24-19(12-13-20(24)25)18-10-8-17(9-11-18)16-6-4-15(14-23)5-7-16/h4-11,19H,12-13H2,1-3H3
InChIKeyPVKWOOYNABAXIJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.82
Rot. Bonds2

About tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate

tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 12056204) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID12056204
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nametert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H22N2O3/c1-22(2,3)27-21(26)24-19(12-13-20(24)25)18-10-8-17(9-11-18)16-6-4-15(14-23)5-7-16/h4-11,19H,12-13H2,1-3H3
InChIKeyPVKWOOYNABAXIJ-UHFFFAOYSA-N
XLogP4.82
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate
CID 91185816
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
CID 151571705
tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate
CID 68666088
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
1-acetyl-5-[4-[4-(fluoromethoxy)phenyl]phenyl]pyrrolidin-2-one
CID 91261952
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile
CID 59787802
tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate
CID 58817483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate (CID 12056204) is tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC1c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is PVKWOOYNABAXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-22(2,3)27-21(26)24-19(12-13-20(24)25)18-10-8-17(9-11-18)16-6-4-15(14-23)5-7-16/h4-11,19H,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 12056204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).