4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid

C14H17NO6 — CID 107728193

IUPAC4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H17NO6/c16-10-2-1-9(7-11(10)17)12(18)15-8-14(13(19)20)3-5-21-6-4-14/h1-2,7,16-17H,3-6,8H2,(H,15,18)(H,19,20)
InChIKeyQLERWSZMEOGQHB-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.71
Rot. Bonds4

About 4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 107728193) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID107728193
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H17NO6/c16-10-2-1-9(7-11(10)17)12(18)15-8-14(13(19)20)3-5-21-6-4-14/h1-2,7,16-17H,3-6,8H2,(H,15,18)(H,19,20)
InChIKeyQLERWSZMEOGQHB-UHFFFAOYSA-N
XLogP0.71
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.71
H-Bond Donors ≤ 54
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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Related Compounds

1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107728192
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439858
4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120542937
1-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445158
4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120542872
4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542791
4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541739
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 107728193) is 4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is QLERWSZMEOGQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c16-10-2-1-9(7-11(10)17)12(18)15-8-14(13(19)20)3-5-21-6-4-14/h1-2,7,16-17H,3-6,8H2,(H,15,18)(H,19,20).
What are the key properties of 4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 107728193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).