3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid

C15H19NO4 — CID 120550350

IUPAC3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid
SMILESCC1CC(NC(=O)Cc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C15H19NO4/c1-10-7-13(5-6-20-10)16-14(17)9-11-3-2-4-12(8-11)15(18)19/h2-4,8,10,13H,5-7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyHILLKTNLVWIBGF-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.61
Rot. Bonds4

About 3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid

3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid (PubChem CID 120550350) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid
PubChem CID120550350
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid
SMILESCC1CC(NC(=O)Cc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C15H19NO4/c1-10-7-13(5-6-20-10)16-14(17)9-11-3-2-4-12(8-11)15(18)19/h2-4,8,10,13H,5-7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyHILLKTNLVWIBGF-UHFFFAOYSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid
CID 129468722
2-anilino-N-(2-methyloxan-4-yl)acetamide
CID 114107774
2-(4-cyanophenyl)-N-(2-methyloxan-4-yl)acetamide
CID 103888163
3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
CID 120552164
4-hydroxy-N-(2-methyloxan-4-yl)benzamide
CID 103889446
2-ethyl-5-[(2-methyloxan-4-yl)carbamoyl]furan-3-carboxylic acid
CID 120822597
3,5-dibromo-N-(2-methyloxan-4-yl)benzamide
CID 103908540
3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103239145
N-[2-[(2S,4S)-2-methyloxan-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 125137707
3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
CID 120552150
3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
CID 107746125
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82739387

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid (CID 120550350) is 3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid is CC1CC(NC(=O)Cc2cccc(C(=O)O)c2)CCO1.
What is the InChIKey of 3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is HILLKTNLVWIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-7-13(5-6-20-10)16-14(17)9-11-3-2-4-12(8-11)15(18)19/h2-4,8,10,13H,5-7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid?
3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 120550350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).