4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid

C15H19NO5 — CID 60698794

IUPAC4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC(=O)NCC1CCCO1
InChIInChI=1S/C15H19NO5/c1-10-4-5-11(15(18)19)7-13(10)21-9-14(17)16-8-12-3-2-6-20-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyWVZUTPHUGPOXAZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.37
Rot. Bonds6

About 4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid

4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid (PubChem CID 60698794) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
PubChem CID60698794
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC(=O)NCC1CCCO1
InChIInChI=1S/C15H19NO5/c1-10-4-5-11(15(18)19)7-13(10)21-9-14(17)16-8-12-3-2-6-20-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyWVZUTPHUGPOXAZ-UHFFFAOYSA-N
XLogP1.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 82810102
N-(oxolan-2-ylmethyl)-2-(2-phenylphenoxy)acetamide
CID 18168438
2-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]acetic acid
CID 80721764
2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 2922415
2-(4-cyano-2-methoxyphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2492539
4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid
CID 122030533
2-(4-bromo-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 845232
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
2-(5-carbamothioyl-2-methylphenoxy)-N-(cyclopropylmethyl)acetamide
CID 107656363
2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7425655
2-(5,6-dimethylpyridazin-3-yl)oxy-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 95352905
2-(3-methyl-4-propan-2-ylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41099396

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid?
The IUPAC name of 4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid (CID 60698794) is 4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid is Cc1ccc(C(=O)O)cc1OCC(=O)NCC1CCCO1.
What is the InChIKey of 4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid?
The InChIKey is WVZUTPHUGPOXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10-4-5-11(15(18)19)7-13(10)21-9-14(17)16-8-12-3-2-6-20-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid?
4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 60698794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).