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

C10H13NO5 — CID 3721074

IUPAC3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)NCc1ccco1
InChIInChI=1S/C10H13NO5/c1-15-10(14)8(5-9(12)13)11-6-7-3-2-4-16-7/h2-4,8,11H,5-6H2,1H3,(H,12,13)
InChIKeyVEFYNCARJPZMIK-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.39
Rot. Bonds6

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

3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid (PubChem CID 3721074) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid
PubChem CID3721074
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)NCc1ccco1
InChIInChI=1S/C10H13NO5/c1-15-10(14)8(5-9(12)13)11-6-7-3-2-4-16-7/h2-4,8,11H,5-6H2,1H3,(H,12,13)
InChIKeyVEFYNCARJPZMIK-UHFFFAOYSA-N
XLogP0.39
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.39
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-(furan-2-ylmethyl)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 3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid (CID 3721074) is 3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid is COC(=O)C(CC(=O)O)NCc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid?
The InChIKey is VEFYNCARJPZMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-15-10(14)8(5-9(12)13)11-6-7-3-2-4-16-7/h2-4,8,11H,5-6H2,1H3,(H,12,13).
What are the key properties of 3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid?
3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 3721074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).