(2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile

C18H20N2O — CID 102212892

IUPAC(2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile
SMILESCC(C)(C)c1ccc([C@@H](C#N)CC(=O)n2cccc2)cc1
InChIInChI=1S/C18H20N2O/c1-18(2,3)16-8-6-14(7-9-16)15(13-19)12-17(21)20-10-4-5-11-20/h4-11,15H,12H2,1-3H3/t15-/m1/s1
InChIKeyFYMUUTFFANBVLZ-OAHLLOKOSA-N
MW280.37 g/mol
LogP4.12
Rot. Bonds3

About (2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile

(2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile (PubChem CID 102212892) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile
PubChem CID102212892
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name(2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile
SMILESCC(C)(C)c1ccc([C@@H](C#N)CC(=O)n2cccc2)cc1
InChIInChI=1S/C18H20N2O/c1-18(2,3)16-8-6-14(7-9-16)15(13-19)12-17(21)20-10-4-5-11-20/h4-11,15H,12H2,1-3H3/t15-/m1/s1
InChIKeyFYMUUTFFANBVLZ-OAHLLOKOSA-N
XLogP4.12
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-1-[(3-methyl-4-pyridinyl)methyl]-4-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 139953895
3,3-dimethyl-1-[(2S)-2-[5-(pyridin-3-yl)pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 9798888
N-(cyanomethyl)-4-methyl-2-[3-(pyridin-3-yl)phenyl]pentanamide
CID 10979734
Sdm-8
CID 138106851
Spiro-carboxamide scaffold, 11
CID 44143297
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-3-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895814
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-4-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895815
N-ethyl-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 6466387
(2-Methyl-pyridin-3-yl)-[4-(3-phenyl-butyryl)-piperazin-1-yl]-acetonitrile
CID 10384056
(1-Diphenylacetyl-piperidin-4-yl)-pyridin-3-yl-acetonitrile
CID 10408388
[1-(3,3-Diphenyl-propionyl)-piperidin-4-ylidene]-pyridin-3-yl-acetonitrile; hydrate
CID 14966970
Pyridinium, 1-methyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)-, (S)-
CID 155956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile?
The IUPAC name of (2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile (CID 102212892) is (2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile.
What is the SMILES notation for (2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile?
The canonical SMILES for (2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile is CC(C)(C)c1ccc([C@@H](C#N)CC(=O)n2cccc2)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile?
The InChIKey is FYMUUTFFANBVLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N2O/c1-18(2,3)16-8-6-14(7-9-16)15(13-19)12-17(21)20-10-4-5-11-20/h4-11,15H,12H2,1-3H3/t15-/m1/s1.
What are the key properties of (2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile?
(2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile has a molecular weight of 280.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile is sourced from PubChem (CID 102212892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).