3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile

C21H22N2O3 — CID 46830123

IUPAC3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
SMILESCC(C)(C)c1ccc(OC[C@@H]2CN(c3cccc(C#N)c3)C(=O)O2)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)16-7-9-18(10-8-16)25-14-19-13-23(20(24)26-19)17-6-4-5-15(11-17)12-22/h4-11,19H,13-14H2,1-3H3/t19-/m0/s1
InChIKeyYFJUDGZIRPWFBS-IBGZPJMESA-N
MW350.42 g/mol
LogP4.26
Rot. Bonds4

About 3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile

3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile (PubChem CID 46830123) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
PubChem CID46830123
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
SMILESCC(C)(C)c1ccc(OC[C@@H]2CN(c3cccc(C#N)c3)C(=O)O2)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)16-7-9-18(10-8-16)25-14-19-13-23(20(24)26-19)17-6-4-5-15(11-17)12-22/h4-11,19H,13-14H2,1-3H3/t19-/m0/s1
InChIKeyYFJUDGZIRPWFBS-IBGZPJMESA-N
XLogP4.26
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile (CID 46830123) is 3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile is CC(C)(C)c1ccc(OC[C@@H]2CN(c3cccc(C#N)c3)C(=O)O2)cc1.
What is the InChIKey of 3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile?
The InChIKey is YFJUDGZIRPWFBS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,3)16-7-9-18(10-8-16)25-14-19-13-23(20(24)26-19)17-6-4-5-15(11-17)12-22/h4-11,19H,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile?
3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile has a molecular weight of 350.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 46830123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).