4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid

C19H21NO6 — CID 91796230

IUPAC4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid
SMILESCc1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C(=O)O)cc2)c(C)o1
InChIInChI=1S/C19H21NO6/c1-11-9-15(12(2)25-11)18(21)20-16-7-8-24-10-17(16)26-14-5-3-13(4-6-14)19(22)23/h3-6,9,16-17H,7-8,10H2,1-2H3,(H,20,21)(H,22,23)/t16-,17-/m1/s1
InChIKeyWGPWBEKPFKUMDI-IAGOWNOFSA-N
MW359.38 g/mol
LogP2.56
Rot. Bonds5

About 4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid

4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid (PubChem CID 91796230) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid
PubChem CID91796230
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid
SMILESCc1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C(=O)O)cc2)c(C)o1
InChIInChI=1S/C19H21NO6/c1-11-9-15(12(2)25-11)18(21)20-16-7-8-24-10-17(16)26-14-5-3-13(4-6-14)19(22)23/h3-6,9,16-17H,7-8,10H2,1-2H3,(H,20,21)(H,22,23)/t16-,17-/m1/s1
InChIKeyWGPWBEKPFKUMDI-IAGOWNOFSA-N
XLogP2.56
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid?
The IUPAC name of 4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid (CID 91796230) is 4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid?
The canonical SMILES for 4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid is Cc1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C(=O)O)cc2)c(C)o1.
What is the InChIKey of 4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid?
The InChIKey is WGPWBEKPFKUMDI-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H21NO6/c1-11-9-15(12(2)25-11)18(21)20-16-7-8-24-10-17(16)26-14-5-3-13(4-6-14)19(22)23/h3-6,9,16-17H,7-8,10H2,1-2H3,(H,20,21)(H,22,23)/t16-,17-/m1/s1.
What are the key properties of 4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid?
4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid has a molecular weight of 359.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid is sourced from PubChem (CID 91796230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).