2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid

C16H21NO4 — CID 65157289

IUPAC2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid
SMILESCc1cccc(NC(=O)C2C(C)OC(C)C2C)c1C(=O)O
InChIInChI=1S/C16H21NO4/c1-8-6-5-7-12(13(8)16(19)20)17-15(18)14-9(2)10(3)21-11(14)4/h5-7,9-11,14H,1-4H3,(H,17,18)(H,19,20)
InChIKeyJPFBFHABWJMYFS-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.69
Rot. Bonds3

About 2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid

2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid (PubChem CID 65157289) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid
PubChem CID65157289
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid
SMILESCc1cccc(NC(=O)C2C(C)OC(C)C2C)c1C(=O)O
InChIInChI=1S/C16H21NO4/c1-8-6-5-7-12(13(8)16(19)20)17-15(18)14-9(2)10(3)21-11(14)4/h5-7,9-11,14H,1-4H3,(H,17,18)(H,19,20)
InChIKeyJPFBFHABWJMYFS-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-carbamothioyl-3-fluorophenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65156416
2-acetamido-6-methylbenzoic acid
CID 2801400
2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid
CID 64766478
3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid
CID 65157123
N-[2-(1-aminoethyl)phenyl]-2,4,5-trimethyloxolane-3-carboxamide
CID 65156905
3-fluoro-4-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid
CID 65157238
2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid
CID 53360304
5-fluoro-2-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid
CID 65157370
N-(4-amino-5-chloro-2-methylphenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 104667369
2-[(2-aminocyclopentanecarbonyl)amino]-6-methylbenzoic acid
CID 64851456
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-6-methylbenzoic acid
CID 114679454
2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid
CID 3458834

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid (CID 65157289) is 2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid is Cc1cccc(NC(=O)C2C(C)OC(C)C2C)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid?
The InChIKey is JPFBFHABWJMYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-8-6-5-7-12(13(8)16(19)20)17-15(18)14-9(2)10(3)21-11(14)4/h5-7,9-11,14H,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid?
2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 65157289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).