(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate

C16H19NO4 — CID 7984032

IUPAC(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C16H19NO4/c1-11(15(19)20-10-14(18)16(2,3)4)21-13-7-5-12(9-17)6-8-13/h5-8,11H,10H2,1-4H3/t11-/m0/s1
InChIKeyMRZVUZUVSZHDRY-NSHDSACASA-N
MW289.33 g/mol
LogP2.48
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate

(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7984032) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7984032
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C16H19NO4/c1-11(15(19)20-10-14(18)16(2,3)4)21-13-7-5-12(9-17)6-8-13/h5-8,11H,10H2,1-4H3/t11-/m0/s1
InChIKeyMRZVUZUVSZHDRY-NSHDSACASA-N
XLogP2.48
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977928
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983637
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8510608
[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984058
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983949
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 47003917
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[2-(2-fluorophenyl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 40617317
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983854

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate (CID 7984032) is (3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is MRZVUZUVSZHDRY-NSHDSACASA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(15(19)20-10-14(18)16(2,3)4)21-13-7-5-12(9-17)6-8-13/h5-8,11H,10H2,1-4H3/t11-/m0/s1.
What are the key properties of (3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate?
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 289.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7984032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).