(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile

C22H22N2O3 — CID 51966317

IUPAC(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile
SMILESC[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)[C@@H](C#N)c1nc2ccccc2o1
InChIInChI=1S/C22H22N2O3/c1-14(26-16-9-7-8-15(12-16)22(2,3)4)20(25)17(13-23)21-24-18-10-5-6-11-19(18)27-21/h5-12,14,17H,1-4H3/t14-,17+/m0/s1
InChIKeyBFUMAYLRANENDZ-WMLDXEAASA-N
MW362.43 g/mol
LogP4.77
Rot. Bonds5

About (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile

(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile (PubChem CID 51966317) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile.

Molecular Properties

Compound Name(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile
PubChem CID51966317
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile
SMILESC[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)[C@@H](C#N)c1nc2ccccc2o1
InChIInChI=1S/C22H22N2O3/c1-14(26-16-9-7-8-15(12-16)22(2,3)4)20(25)17(13-23)21-24-18-10-5-6-11-19(18)27-21/h5-12,14,17H,1-4H3/t14-,17+/m0/s1
InChIKeyBFUMAYLRANENDZ-WMLDXEAASA-N
XLogP4.77
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile?
The IUPAC name of (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile (CID 51966317) is (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile.
What is the SMILES notation for (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile?
The canonical SMILES for (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile is C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)[C@@H](C#N)c1nc2ccccc2o1.
What is the InChIKey of (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile?
The InChIKey is BFUMAYLRANENDZ-WMLDXEAASA-N. The full InChI is InChI=1S/C22H22N2O3/c1-14(26-16-9-7-8-15(12-16)22(2,3)4)20(25)17(13-23)21-24-18-10-5-6-11-19(18)27-21/h5-12,14,17H,1-4H3/t14-,17+/m0/s1.
What are the key properties of (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile?
(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile has a molecular weight of 362.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile is sourced from PubChem (CID 51966317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).