4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid

C15H19NO5 — CID 82809123

IUPAC4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1c(O)cccc1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H19NO5/c1-10-11(3-2-4-12(10)17)13(18)16-9-15(14(19)20)5-7-21-8-6-15/h2-4,17H,5-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyHAWVDHIJHHECNZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.31
Rot. Bonds4

About 4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 82809123) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID82809123
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1c(O)cccc1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H19NO5/c1-10-11(3-2-4-12(10)17)13(18)16-9-15(14(19)20)5-7-21-8-6-15/h2-4,17H,5-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyHAWVDHIJHHECNZ-UHFFFAOYSA-N
XLogP1.31
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438483
4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 82826795
4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 166295834
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
3-hydroxy-2-methyl-N-[(1-methylcyclopropyl)methyl]benzamide
CID 103873632
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
4-[[(2-hydroxybenzoyl)amino]methyl]oxane-4-carboxamide
CID 136577715
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541744

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 82809123) is 4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid is Cc1c(O)cccc1C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is HAWVDHIJHHECNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10-11(3-2-4-12(10)17)13(18)16-9-15(14(19)20)5-7-21-8-6-15/h2-4,17H,5-9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 82809123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).