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

C12H17NO6 — CID 3259549

IUPAC3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid
SMILESCOCCOC(=O)C(CC(=O)O)NCc1ccco1
InChIInChI=1S/C12H17NO6/c1-17-5-6-19-12(16)10(7-11(14)15)13-8-9-3-2-4-18-9/h2-4,10,13H,5-8H2,1H3,(H,14,15)
InChIKeyAYWWNXNKVVOLRI-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.40
Rot. Bonds9

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

3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid (PubChem CID 3259549) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid
PubChem CID3259549
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid
SMILESCOCCOC(=O)C(CC(=O)O)NCc1ccco1
InChIInChI=1S/C12H17NO6/c1-17-5-6-19-12(16)10(7-11(14)15)13-8-9-3-2-4-18-9/h2-4,10,13H,5-8H2,1H3,(H,14,15)
InChIKeyAYWWNXNKVVOLRI-UHFFFAOYSA-N
XLogP0.40
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)cyclohexanamine oxalate
CID 9549530
2-[(Furan-2-carbonyl)-amino]-propionic acid
CID 2827446
Furoyl-Leucine
CID 774282
Furan-2-ylmethyl-(tetrahydro-furan-2-ylmethyl)-amine
CID 2772044
3-(2-Furoylamino)propanoic acid
CID 762504
N-(furan-2-ylmethyl)cyclopentanamine
CID 1080489
(Furan-2-ylmethyl)(hexyl)amine
CID 4722616
2-[(2-Furylmethyl)amino]pentanedioic acid
CID 3780876
((Furan-2-yl)methyl)(propan-2-yl)amine
CID 12572948
3-[(Furan-2-ylmethyl)amino]-4-oxo-4-(tetrahydrofuran-2-ylmethoxy)butanoic acid (non-preferred name)
CID 661460
N-(furan-2-ylmethyl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
CID 757680
Methyl 4-[(2-furylmethyl)amino]-4-oxo-2-butenoate
CID 1820304

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid?
The IUPAC name of 3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid (CID 3259549) is 3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid.
What is the SMILES notation for 3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid?
The canonical SMILES for 3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid is COCCOC(=O)C(CC(=O)O)NCc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid?
The InChIKey is AYWWNXNKVVOLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-17-5-6-19-12(16)10(7-11(14)15)13-8-9-3-2-4-18-9/h2-4,10,13H,5-8H2,1H3,(H,14,15).
What are the key properties of 3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid?
3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid has a molecular weight of 271.27 g/mol, XLogP of 0.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid is sourced from PubChem (CID 3259549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).