4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile

C18H22N2O3 — CID 139095587

IUPAC4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile
SMILESC[C@H](CC(=O)N1C(=O)OC[C@@H]1C(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C18H22N2O3/c1-12(14-7-5-13(10-19)6-8-14)9-16(21)20-15(18(2,3)4)11-23-17(20)22/h5-8,12,15H,9,11H2,1-4H3/t12-,15-/m1/s1
InChIKeyIOBSRTMSAXXQCW-IUODEOHRSA-N
MW314.38 g/mol
LogP3.45
Rot. Bonds3

About 4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile

4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile (PubChem CID 139095587) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile
PubChem CID139095587
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile
SMILESC[C@H](CC(=O)N1C(=O)OC[C@@H]1C(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C18H22N2O3/c1-12(14-7-5-13(10-19)6-8-14)9-16(21)20-15(18(2,3)4)11-23-17(20)22/h5-8,12,15H,9,11H2,1-4H3/t12-,15-/m1/s1
InChIKeyIOBSRTMSAXXQCW-IUODEOHRSA-N
XLogP3.45
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile?
The IUPAC name of 4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile (CID 139095587) is 4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile is C[C@H](CC(=O)N1C(=O)OC[C@@H]1C(C)(C)C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile?
The InChIKey is IOBSRTMSAXXQCW-IUODEOHRSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12(14-7-5-13(10-19)6-8-14)9-16(21)20-15(18(2,3)4)11-23-17(20)22/h5-8,12,15H,9,11H2,1-4H3/t12-,15-/m1/s1.
What are the key properties of 4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile?
4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile has a molecular weight of 314.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile is sourced from PubChem (CID 139095587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).