4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid

C15H18ClNO4 — CID 82872052

IUPAC4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1cc(Cl)ccc1C)C1COCC1C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-3-17(13-8-21-7-12(13)15(19)20)14(18)11-6-10(16)5-4-9(11)2/h4-6,12-13H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyGVKWXKJDEJICOY-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.21
Rot. Bonds4

About 4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid

4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid (PubChem CID 82872052) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
PubChem CID82872052
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1cc(Cl)ccc1C)C1COCC1C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-3-17(13-8-21-7-12(13)15(19)20)14(18)11-6-10(16)5-4-9(11)2/h4-6,12-13H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyGVKWXKJDEJICOY-UHFFFAOYSA-N
XLogP2.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,4-dichlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 66245241
4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 66246027
4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 82872449
4-[ethyl-(2-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66245238
4-[(4,5-dimethylthiophene-2-carbonyl)-ethylamino]oxolane-3-carboxylic acid
CID 66246620
4-[(4-bromo-3-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 81290208
4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107997975
4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66248007
4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107728145
4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid
CID 66247505
4-[ethyl-(2-methylpyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 106752679
4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107949307

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid (CID 82872052) is 4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid is CCN(C(=O)c1cc(Cl)ccc1C)C1COCC1C(=O)O.
What is the InChIKey of 4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is GVKWXKJDEJICOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-3-17(13-8-21-7-12(13)15(19)20)14(18)11-6-10(16)5-4-9(11)2/h4-6,12-13H,3,7-8H2,1-2H3,(H,19,20).
What are the key properties of 4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid?
4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 82872052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).