ethyl 4-anilino-3-methyl-4-oxobutanoate

C13H17NO3 — CID 10633516

IUPACethyl 4-anilino-3-methyl-4-oxobutanoate
SMILESCCOC(=O)CC(C)C(=O)Nc1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-17-12(15)9-10(2)13(16)14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,16)
InChIKeySRFMDDYFYNMPCE-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.21
Rot. Bonds5

About ethyl 4-anilino-3-methyl-4-oxobutanoate

ethyl 4-anilino-3-methyl-4-oxobutanoate (PubChem CID 10633516) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 4-anilino-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-anilino-3-methyl-4-oxobutanoate
PubChem CID10633516
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 4-anilino-3-methyl-4-oxobutanoate
SMILESCCOC(=O)CC(C)C(=O)Nc1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-17-12(15)9-10(2)13(16)14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,16)
InChIKeySRFMDDYFYNMPCE-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl 2-[(1-anilino-1-oxopropan-2-yl)-propan-2-ylamino]acetate
CID 62028333
2-methyl-N-phenylpentanamide
CID 4627801
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
ethyl 3-anilino-3-oxo-2-phenylpropanoate
CID 10062364
ethyl (3S)-3-anilinopentanoate
CID 101375253
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
(2R)-2-amino-N-phenylpropanamide
CID 10607114
ethyl 3-anilinohexanoate
CID 10354056
ethyl 3-anilino-3-cyanopropanoate
CID 66432357

Frequently Asked Questions

What is the IUPAC name of ethyl 4-anilino-3-methyl-4-oxobutanoate?
The IUPAC name of ethyl 4-anilino-3-methyl-4-oxobutanoate (CID 10633516) is ethyl 4-anilino-3-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl 4-anilino-3-methyl-4-oxobutanoate?
The canonical SMILES for ethyl 4-anilino-3-methyl-4-oxobutanoate is CCOC(=O)CC(C)C(=O)Nc1ccccc1.
What is the InChIKey of ethyl 4-anilino-3-methyl-4-oxobutanoate?
The InChIKey is SRFMDDYFYNMPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-12(15)9-10(2)13(16)14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,16).
What are the key properties of ethyl 4-anilino-3-methyl-4-oxobutanoate?
ethyl 4-anilino-3-methyl-4-oxobutanoate has a molecular weight of 235.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-anilino-3-methyl-4-oxobutanoate is sourced from PubChem (CID 10633516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).