(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C18H22N2O2 — CID 98449653

IUPAC(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCC(C)(C)c1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)14-8-6-13(7-9-14)16(21)15(12-19)17(22)20-10-4-5-11-20/h6-9,15H,4-5,10-11H2,1-3H3/t15-/m1/s1
InChIKeyDDBLHZVSIICQKZ-OAHLLOKOSA-N
MW298.39 g/mol
LogP2.93
Rot. Bonds3

About (2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile

(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 98449653) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID98449653
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCC(C)(C)c1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)14-8-6-13(7-9-14)16(21)15(12-19)17(22)20-10-4-5-11-20/h6-9,15H,4-5,10-11H2,1-3H3/t15-/m1/s1
InChIKeyDDBLHZVSIICQKZ-OAHLLOKOSA-N
XLogP2.93
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052848
2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052852
(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 98449631
(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431490
(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431489
(2R)-2-(3-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449659
2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 51086293
3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
CID 75404024
2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47273815
(2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98471029
2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 48906927
(2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile
CID 98360577

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of (2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 98449653) is (2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for (2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for (2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile is CC(C)(C)c1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)cc1.
What is the InChIKey of (2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is DDBLHZVSIICQKZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-18(2,3)14-8-6-13(7-9-14)16(21)15(12-19)17(22)20-10-4-5-11-20/h6-9,15H,4-5,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 298.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 98449653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).