ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate

C16H18N2O3 — CID 71084285

IUPACethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCC2COC(N)=C2C#N)cc1
InChIInChI=1S/C16H18N2O3/c1-2-20-16(19)12-6-3-11(4-7-12)5-8-13-10-21-15(18)14(13)9-17/h3-4,6-7,13H,2,5,8,10,18H2,1H3
InChIKeyIBTIORURYFUUHY-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.14
Rot. Bonds5

About ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate

ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate (PubChem CID 71084285) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate
PubChem CID71084285
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCC2COC(N)=C2C#N)cc1
InChIInChI=1S/C16H18N2O3/c1-2-20-16(19)12-6-3-11(4-7-12)5-8-13-10-21-15(18)14(13)9-17/h3-4,6-7,13H,2,5,8,10,18H2,1H3
InChIKeyIBTIORURYFUUHY-UHFFFAOYSA-N
XLogP2.14
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-[2-(2,3-dihydrofuran-2-yl)ethyl]benzoate
CID 66927096
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CID 169390599
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 57323154
ethyl 4-aminobenzoate
CID 2337
ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605
ethyl 4-[2-(2,3-dihydrofuran-5-yl)ethyl]benzoate
CID 71086384
ethyl 4-[3-(dimethylamino)propyl]benzoate
CID 22908170
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate?
The IUPAC name of ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate (CID 71084285) is ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate is CCOC(=O)c1ccc(CCC2COC(N)=C2C#N)cc1.
What is the InChIKey of ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate?
The InChIKey is IBTIORURYFUUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-20-16(19)12-6-3-11(4-7-12)5-8-13-10-21-15(18)14(13)9-17/h3-4,6-7,13H,2,5,8,10,18H2,1H3.
What are the key properties of ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate?
ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate is sourced from PubChem (CID 71084285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).