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

C14H17NO5 — CID 82826795

IUPAC4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid
SMILESCc1c(O)cccc1C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H17NO5/c1-9-10(3-2-4-11(9)16)12(17)15-14(13(18)19)5-7-20-8-6-14/h2-4,16H,5-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyNYVDZUVMBGXUOS-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.06
Rot. Bonds3

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

4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid (PubChem CID 82826795) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid
PubChem CID82826795
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid
SMILESCc1c(O)cccc1C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H17NO5/c1-9-10(3-2-4-11(9)16)12(17)15-14(13(18)19)5-7-20-8-6-14/h2-4,16H,5-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyNYVDZUVMBGXUOS-UHFFFAOYSA-N
XLogP1.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-hydroxy-2-methylbenzoyl)amino]cyclopropane-1-carboxylic acid
CID 82826865
4-[(2-hydroxy-3-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 115291380
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
4-[(2-iodobenzoyl)amino]oxane-4-carboxylic acid
CID 115291425
4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280132
4-[(3-methylpyridine-4-carbonyl)amino]oxane-4-carboxylic acid
CID 114278637
4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid
CID 115291465
4-[(4-hydroxy-3-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 107675089
4-[(4-hydroxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291748
2-hydroxy-N-(4-methyloxan-4-yl)benzamide
CID 113324402
4-[(2,6-dimethylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115292812
2-[1-[(3-hydroxy-2-methylbenzoyl)amino]cyclobutyl]acetic acid
CID 82826485

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid (CID 82826795) is 4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid is Cc1c(O)cccc1C(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid?
The InChIKey is NYVDZUVMBGXUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-10(3-2-4-11(9)16)12(17)15-14(13(18)19)5-7-20-8-6-14/h2-4,16H,5-8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid?
4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.06, 3 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]oxane-4-carboxylic acid is sourced from PubChem (CID 82826795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).