4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid

C14H17NO6 — CID 107728145

IUPAC4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1ccc(O)c(O)c1)C1COCC1C(=O)O
InChIInChI=1S/C14H17NO6/c1-2-15(10-7-21-6-9(10)14(19)20)13(18)8-3-4-11(16)12(17)5-8/h3-5,9-10,16-17H,2,6-7H2,1H3,(H,19,20)
InChIKeyDYPAMJMEYDONSD-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.66
Rot. Bonds4

About 4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid

4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid (PubChem CID 107728145) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid
PubChem CID107728145
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1ccc(O)c(O)c1)C1COCC1C(=O)O
InChIInChI=1S/C14H17NO6/c1-2-15(10-7-21-6-9(10)14(19)20)13(18)8-3-4-11(16)12(17)5-8/h3-5,9-10,16-17H,2,6-7H2,1H3,(H,19,20)
InChIKeyDYPAMJMEYDONSD-UHFFFAOYSA-N
XLogP0.66
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid (CID 107728145) is 4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid is CCN(C(=O)c1ccc(O)c(O)c1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is DYPAMJMEYDONSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-2-15(10-7-21-6-9(10)14(19)20)13(18)8-3-4-11(16)12(17)5-8/h3-5,9-10,16-17H,2,6-7H2,1H3,(H,19,20).
What are the key properties of 4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid?
4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 107728145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).