4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid

C16H21NO4 — CID 66246027

IUPAC4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1cccc(C)c1C)C1COCC1C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-17(14-9-21-8-13(14)16(19)20)15(18)12-7-5-6-10(2)11(12)3/h5-7,13-14H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyGHPUHOJFKHYDQV-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.87
Rot. Bonds4

About 4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid

4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid (PubChem CID 66246027) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
PubChem CID66246027
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1cccc(C)c1C)C1COCC1C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-17(14-9-21-8-13(14)16(19)20)15(18)12-7-5-6-10(2)11(12)3/h5-7,13-14H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyGHPUHOJFKHYDQV-UHFFFAOYSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl-(2-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66245238
4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107949307
4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66248007
4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 82872052
4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 66246912
4-[(2,4-dichlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 66245241
4-[ethyl(thiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66247016
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
4-[(4,5-dimethylthiophene-2-carbonyl)-ethylamino]oxolane-3-carboxylic acid
CID 66246620
4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid
CID 66253206
4-[ethyl-(4-methoxybenzoyl)amino]oxolane-3-carboxylic acid
CID 66245647
4-[ethyl-(2-methylpyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 106752679

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid (CID 66246027) is 4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid is CCN(C(=O)c1cccc(C)c1C)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is GHPUHOJFKHYDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-17(14-9-21-8-13(14)16(19)20)15(18)12-7-5-6-10(2)11(12)3/h5-7,13-14H,4,8-9H2,1-3H3,(H,19,20).
What are the key properties of 4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid?
4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66246027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).