ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate

C16H22N2O4 — CID 17199584

IUPACethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O4/c1-5-22-14(20)10-13(19)17-12-8-6-11(7-9-12)15(21)18-16(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,19)(H,18,21)
InChIKeyHSPODFSWLOHIMV-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.11
Rot. Bonds5

About ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate

ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate (PubChem CID 17199584) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate
PubChem CID17199584
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O4/c1-5-22-14(20)10-13(19)17-12-8-6-11(7-9-12)15(21)18-16(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,19)(H,18,21)
InChIKeyHSPODFSWLOHIMV-UHFFFAOYSA-N
XLogP2.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54835003
N-tert-butyl-4-[[2-(3-ethoxyanilino)acetyl]amino]benzamide
CID 54826253
ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate
CID 17097498
N-tert-butyl-4-[[2-(4-methoxyanilino)acetyl]amino]benzamide
CID 54812332
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl 3-[4-[(3-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17252370
N-tert-butyl-4-(2-ethoxybutanoylamino)benzamide
CID 47072533
N-butan-2-yl-4-[[2-[4-(tert-butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54834376
N-tert-butyl-4-(2-methylbutanoylamino)benzamide
CID 46540195
ethyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17251680
4-[[2-(3-acetamidoanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54834565
N-tert-butyl-4-[[2-(2-ethylphenoxy)acetyl]amino]benzamide
CID 55549107

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate (CID 17199584) is ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1.
What is the InChIKey of ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate?
The InChIKey is HSPODFSWLOHIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-5-22-14(20)10-13(19)17-12-8-6-11(7-9-12)15(21)18-16(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,19)(H,18,21).
What are the key properties of ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate?
ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate has a molecular weight of 306.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate is sourced from PubChem (CID 17199584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).