1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate

C15H17NO4 — CID 102442872

IUPAC1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
SMILESCCOC(=O)C(C)(C#N)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C15H17NO4/c1-4-20-14(18)15(2,10-16)12(13(17)19-3)11-8-6-5-7-9-11/h5-9,12H,4H2,1-3H3
InChIKeyGKURQCKBFCECQL-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.04
Rot. Bonds5

About 1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate

1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate (PubChem CID 102442872) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
PubChem CID102442872
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
SMILESCCOC(=O)C(C)(C#N)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C15H17NO4/c1-4-20-14(18)15(2,10-16)12(13(17)19-3)11-8-6-5-7-9-11/h5-9,12H,4H2,1-3H3
InChIKeyGKURQCKBFCECQL-UHFFFAOYSA-N
XLogP2.04
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
CID 57350685
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 11139141
methyl (2R)-3,3-dimethyl-2-phenylheptanoate
CID 101030842
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate
CID 118643464
ethyl 2-[(3-amino-3-phenylpropanoyl)amino]-2-methylpropanoate
CID 119951175
methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate
CID 65248418
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 101049295
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate (CID 102442872) is 1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate is CCOC(=O)C(C)(C#N)C(C(=O)OC)c1ccccc1.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate?
The InChIKey is GKURQCKBFCECQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-20-14(18)15(2,10-16)12(13(17)19-3)11-8-6-5-7-9-11/h5-9,12H,4H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate?
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate has a molecular weight of 275.30 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate is sourced from PubChem (CID 102442872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).