1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide

C16H19N3O2 — CID 6471175

IUPAC1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C16H19N3O2/c1-16(2,3)19-10-12(8-14(19)20)15(21)18-13-6-4-11(9-17)5-7-13/h4-7,12H,8,10H2,1-3H3,(H,18,21)
InChIKeyKHSUULGDJDXSII-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.14
Rot. Bonds2

About 1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 6471175) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID6471175
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C16H19N3O2/c1-16(2,3)19-10-12(8-14(19)20)15(21)18-13-6-4-11(9-17)5-7-13/h4-7,12H,8,10H2,1-3H3,(H,18,21)
InChIKeyKHSUULGDJDXSII-UHFFFAOYSA-N
XLogP2.14
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide (CID 6471175) is 1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O.
What is the InChIKey of 1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KHSUULGDJDXSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-16(2,3)19-10-12(8-14(19)20)15(21)18-13-6-4-11(9-17)5-7-13/h4-7,12H,8,10H2,1-3H3,(H,18,21).
What are the key properties of 1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 285.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6471175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).