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

C15H19NO5 — CID 82810102

IUPAC2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
SMILESCc1c(OCC(=O)NCC2CCCO2)cccc1C(=O)O
InChIInChI=1S/C15H19NO5/c1-10-12(15(18)19)5-2-6-13(10)21-9-14(17)16-8-11-4-3-7-20-11/h2,5-6,11H,3-4,7-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyBVQAEQNALGKEET-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.37
Rot. Bonds6

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

2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid (PubChem CID 82810102) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
PubChem CID82810102
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
SMILESCc1c(OCC(=O)NCC2CCCO2)cccc1C(=O)O
InChIInChI=1S/C15H19NO5/c1-10-12(15(18)19)5-2-6-13(10)21-9-14(17)16-8-11-4-3-7-20-11/h2,5-6,11H,3-4,7-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyBVQAEQNALGKEET-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

4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 60698794
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-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 50746083
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
2-(2-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 717198
2-(2-methyl-1-oxoisoquinolin-5-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
CID 43985196
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
CID 4972948
4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid
CID 122030533
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate
CID 8921899
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7293149
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7293148

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid?
The IUPAC name of 2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid (CID 82810102) is 2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid?
The canonical SMILES for 2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid is Cc1c(OCC(=O)NCC2CCCO2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid?
The InChIKey is BVQAEQNALGKEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10-12(15(18)19)5-2-6-13(10)21-9-14(17)16-8-11-4-3-7-20-11/h2,5-6,11H,3-4,7-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid?
2-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 2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 82810102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).