4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid

C11H15NO5 — CID 3738653

IUPAC4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)NCc1ccco1
InChIInChI=1S/C11H15NO5/c1-2-16-11(15)9(6-10(13)14)12-7-8-4-3-5-17-8/h3-5,9,12H,2,6-7H2,1H3,(H,13,14)
InChIKeyKEHDWICLQYAZRF-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.78
Rot. Bonds7

About 4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid

4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid (PubChem CID 3738653) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
PubChem CID3738653
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)NCc1ccco1
InChIInChI=1S/C11H15NO5/c1-2-16-11(15)9(6-10(13)14)12-7-8-4-3-5-17-8/h3-5,9,12H,2,6-7H2,1H3,(H,13,14)
InChIKeyKEHDWICLQYAZRF-UHFFFAOYSA-N
XLogP0.78
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Furoyl)Glycine
CID 21863
2-(2-Furanyl)-4-thiazolidinecarboxylic acid
CID 2827740
N-(2-Furoyl)glycine methyl ester
CID 518748
N-Methylfurfurylamine
CID 78492
N-(2-furylmethyl)cyclohexanamine oxalate
CID 9549530
2-[(Furan-2-carbonyl)-amino]-propionic acid
CID 2827446
1-[(Furan-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2777280
N-[(5-methyl-2-furyl)methyl]ethanamine
CID 4777647
Bis((furan-2-yl)methyl)amine
CID 557214
Furoyl-Leucine
CID 774282
3-((Furan-2-ylmethyl)amino)-4-(2-methoxyethoxy)-4-oxobutanoic acid
CID 3259549
Carbamic acid, furfuryl-, isopropyl ester
CID 21401

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid (CID 3738653) is 4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid is CCOC(=O)C(CC(=O)O)NCc1ccco1.
What is the InChIKey of 4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The InChIKey is KEHDWICLQYAZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-2-16-11(15)9(6-10(13)14)12-7-8-4-3-5-17-8/h3-5,9,12H,2,6-7H2,1H3,(H,13,14).
What are the key properties of 4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid?
4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid has a molecular weight of 241.24 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3738653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).