tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate

C16H21NO3 — CID 142451263

IUPACtert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate
SMILESCOc1ccccc1C(C#N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(18)10-9-12(11-17)13-7-5-6-8-14(13)19-4/h5-8,12H,9-10H2,1-4H3
InChIKeyHYOSWJSZGZUNGN-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate

tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate (PubChem CID 142451263) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate
PubChem CID142451263
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate
SMILESCOc1ccccc1C(C#N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(18)10-9-12(11-17)13-7-5-6-8-14(13)19-4/h5-8,12H,9-10H2,1-4H3
InChIKeyHYOSWJSZGZUNGN-UHFFFAOYSA-N
XLogP3.42
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate
CID 171820800
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157
3-cyano-3-(2-methoxyphenyl)-N-methylpropanamide
CID 82127316
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate
CID 113227654
4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
CID 82139690
3-amino-2-(2-methoxyphenyl)propanenitrile
CID 82503443
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
CID 5087729
tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
CID 142451403
4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112519287
5-(2-fluorophenoxy)-2-(2-methoxyphenyl)pentanenitrile
CID 82137676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate?
The IUPAC name of tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate (CID 142451263) is tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate.
What is the SMILES notation for tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate?
The canonical SMILES for tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate is COc1ccccc1C(C#N)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate?
The InChIKey is HYOSWJSZGZUNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)20-15(18)10-9-12(11-17)13-7-5-6-8-14(13)19-4/h5-8,12H,9-10H2,1-4H3.
What are the key properties of tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate?
tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate has a molecular weight of 275.35 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate is sourced from PubChem (CID 142451263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).