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

C15H19NO4 — CID 65157123

IUPAC3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid
SMILESCC1OC(C)C(C(=O)Nc2cccc(C(=O)O)c2)C1C
InChIInChI=1S/C15H19NO4/c1-8-9(2)20-10(3)13(8)14(17)16-12-6-4-5-11(7-12)15(18)19/h4-10,13H,1-3H3,(H,16,17)(H,18,19)
InChIKeyRLFQVLOFSRMHPZ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.38
Rot. Bonds3

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

3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid (PubChem CID 65157123) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid
PubChem CID65157123
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid
SMILESCC1OC(C)C(C(=O)Nc2cccc(C(=O)O)c2)C1C
InChIInChI=1S/C15H19NO4/c1-8-9(2)20-10(3)13(8)14(17)16-12-6-4-5-11(7-12)15(18)19/h4-10,13H,1-3H3,(H,16,17)(H,18,19)
InChIKeyRLFQVLOFSRMHPZ-UHFFFAOYSA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 126757719
N-(4-bromo-3,5-dimethylphenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 107574979
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
(1S,2R,3R,4R)-3-[(3-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6553098
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
(1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98135507
3-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913517
3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid
CID 1267744
3-(azepane-2-carbonylamino)benzoic acid
CID 64563826
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61192662
3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]pyrazine-2-carboxylic acid
CID 65157287

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid (CID 65157123) is 3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid is CC1OC(C)C(C(=O)Nc2cccc(C(=O)O)c2)C1C.
What is the InChIKey of 3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid?
The InChIKey is RLFQVLOFSRMHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-8-9(2)20-10(3)13(8)14(17)16-12-6-4-5-11(7-12)15(18)19/h4-10,13H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid?
3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 65157123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).