3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid

C14H19NO6 — CID 661460

IUPAC3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid
SMILESO=C(O)CC(NCc1ccco1)C(=O)OCC1CCCO1
InChIInChI=1S/C14H19NO6/c16-13(17)7-12(15-8-10-3-1-5-19-10)14(18)21-9-11-4-2-6-20-11/h1,3,5,11-12,15H,2,4,6-9H2,(H,16,17)
InChIKeyLDYNNTCCQHKPHF-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.93
Rot. Bonds8

About 3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid

3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid (PubChem CID 661460) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid
PubChem CID661460
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid
SMILESO=C(O)CC(NCc1ccco1)C(=O)OCC1CCCO1
InChIInChI=1S/C14H19NO6/c16-13(17)7-12(15-8-10-3-1-5-19-10)14(18)21-9-11-4-2-6-20-11/h1,3,5,11-12,15H,2,4,6-9H2,(H,16,17)
InChIKeyLDYNNTCCQHKPHF-UHFFFAOYSA-N
XLogP0.93
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid?
The IUPAC name of 3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid (CID 661460) is 3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid.
What is the SMILES notation for 3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid?
The canonical SMILES for 3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid is O=C(O)CC(NCc1ccco1)C(=O)OCC1CCCO1.
What is the InChIKey of 3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid?
The InChIKey is LDYNNTCCQHKPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c16-13(17)7-12(15-8-10-3-1-5-19-10)14(18)21-9-11-4-2-6-20-11/h1,3,5,11-12,15H,2,4,6-9H2,(H,16,17).
What are the key properties of 3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid?
3-(furan-2-ylmethylamino)-4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.93, 8 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-oxo-4-(oxolan-2-ylmethoxy)butanoic acid is sourced from PubChem (CID 661460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).