ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate

C18H21N3O3 — CID 56930846

IUPACethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate
SMILESCCOC(=O)c1ccccc1C(C(=O)NC(C)(C)C)C(C#N)C#N
InChIInChI=1S/C18H21N3O3/c1-5-24-17(23)14-9-7-6-8-13(14)15(12(10-19)11-20)16(22)21-18(2,3)4/h6-9,12,15H,5H2,1-4H3,(H,21,22)
InChIKeyVZCRELNLYVZAFO-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate

ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate (PubChem CID 56930846) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate
PubChem CID56930846
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate
SMILESCCOC(=O)c1ccccc1C(C(=O)NC(C)(C)C)C(C#N)C#N
InChIInChI=1S/C18H21N3O3/c1-5-24-17(23)14-9-7-6-8-13(14)15(12(10-19)11-20)16(22)21-18(2,3)4/h6-9,12,15H,5H2,1-4H3,(H,21,22)
InChIKeyVZCRELNLYVZAFO-UHFFFAOYSA-N
XLogP2.52
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1-cyanobutyl)benzoate
CID 54590779
ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride
CID 172883149
tert-butyl 2-[cyano(hydroxy)methyl]benzoate
CID 123135721
ethyl 2-[1-(dimethylamino)ethyl]benzoate
CID 67415343
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
[2-(tert-butylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 2404850
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate
CID 108501945
ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate
CID 65333022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate?
The IUPAC name of ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate (CID 56930846) is ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate.
What is the SMILES notation for ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate?
The canonical SMILES for ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate is CCOC(=O)c1ccccc1C(C(=O)NC(C)(C)C)C(C#N)C#N.
What is the InChIKey of ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate?
The InChIKey is VZCRELNLYVZAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-5-24-17(23)14-9-7-6-8-13(14)15(12(10-19)11-20)16(22)21-18(2,3)4/h6-9,12,15H,5H2,1-4H3,(H,21,22).
What are the key properties of ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate?
ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate is sourced from PubChem (CID 56930846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).