tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate

C22H22N2O2 — CID 58392913

IUPACtert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](C#N)Cc1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C22H22N2O2/c1-22(2,3)26-21(25)13-18(15-24)11-16-7-9-19(10-8-16)20-6-4-5-17(12-20)14-23/h4-10,12,18H,11,13H2,1-3H3/t18-/m1/s1
InChIKeyIBYIOANUDVYEQQ-GOSISDBHSA-N
MW346.43 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate

tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate (PubChem CID 58392913) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate
PubChem CID58392913
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Nametert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](C#N)Cc1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C22H22N2O2/c1-22(2,3)26-21(25)13-18(15-24)11-16-7-9-19(10-8-16)20-6-4-5-17(12-20)14-23/h4-10,12,18H,11,13H2,1-3H3/t18-/m1/s1
InChIKeyIBYIOANUDVYEQQ-GOSISDBHSA-N
XLogP4.64
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile
CID 161127367
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane
CID 143819489
2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide
CID 72893749
(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 42641781
(2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
CID 58392934
tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate
CID 19855133
3-[4-(ethoxymethyl)phenyl]benzonitrile
CID 139818129
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163
(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid
CID 141436147
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 140544187

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate?
The IUPAC name of tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate (CID 58392913) is tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate.
What is the SMILES notation for tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate?
The canonical SMILES for tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate is CC(C)(C)OC(=O)C[C@H](C#N)Cc1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate?
The InChIKey is IBYIOANUDVYEQQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-22(2,3)26-21(25)13-18(15-24)11-16-7-9-19(10-8-16)20-6-4-5-17(12-20)14-23/h4-10,12,18H,11,13H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate?
tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate has a molecular weight of 346.43 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate is sourced from PubChem (CID 58392913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).