ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate

C18H21NO5 — CID 19788701

IUPACethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccc(CCc2coc(N)c2C(=O)OCC)cc1
InChIInChI=1S/C18H21NO5/c1-3-22-17(20)13-8-5-12(6-9-13)7-10-14-11-24-16(19)15(14)18(21)23-4-2/h5-6,8-9,11H,3-4,7,10,19H2,1-2H3
InChIKeyHETWGEYDWDPASR-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.00
Rot. Bonds7

About ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate

ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate (PubChem CID 19788701) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate
PubChem CID19788701
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccc(CCc2coc(N)c2C(=O)OCC)cc1
InChIInChI=1S/C18H21NO5/c1-3-22-17(20)13-8-5-12(6-9-13)7-10-14-11-24-16(19)15(14)18(21)23-4-2/h5-6,8-9,11H,3-4,7,10,19H2,1-2H3
InChIKeyHETWGEYDWDPASR-UHFFFAOYSA-N
XLogP3.00
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate (CID 19788701) is ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate is CCOC(=O)c1ccc(CCc2coc(N)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate?
The InChIKey is HETWGEYDWDPASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-22-17(20)13-8-5-12(6-9-13)7-10-14-11-24-16(19)15(14)18(21)23-4-2/h5-6,8-9,11H,3-4,7,10,19H2,1-2H3.
What are the key properties of ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate?
ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate is sourced from PubChem (CID 19788701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).