4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid

C15H19Cl2NO3 — CID 66247505

IUPAC4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(C)c1ccc(Cl)cc1Cl)C1COCC1C(=O)O
InChIInChI=1S/C15H19Cl2NO3/c1-3-18(14-8-21-7-12(14)15(19)20)9(2)11-5-4-10(16)6-13(11)17/h4-6,9,12,14H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyJWVHHVYCLORLKG-UHFFFAOYSA-N
MW332.23 g/mol
LogP3.48
Rot. Bonds5

About 4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid

4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid (PubChem CID 66247505) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is 4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid
PubChem CID66247505
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(C)c1ccc(Cl)cc1Cl)C1COCC1C(=O)O
InChIInChI=1S/C15H19Cl2NO3/c1-3-18(14-8-21-7-12(14)15(19)20)9(2)11-5-4-10(16)6-13(11)17/h4-6,9,12,14H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyJWVHHVYCLORLKG-UHFFFAOYSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 53.48
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-[1-(1,3-dimethylpyrazol-4-yl)ethyl-ethylamino]oxolane-3-carboxylic acid
CID 66245332
4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 82872052
4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 82872449
4-[ethyl(pentan-2-yl)amino]oxolane-3-carboxylic acid
CID 66247901
4-[ethyl(1-pyrazin-2-ylethyl)amino]oxolane-3-carboxylic acid
CID 66247498
4-amino-N-[1-(2,4-dichlorophenyl)ethyl]-N-methyloxolane-3-carboxamide
CID 66239454
4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 81157408
4-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]oxolane-3-carboxylic acid
CID 66246693
2-[1-(2,4-dichlorophenyl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60953769
4-[(4-bromo-3-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 81290208
4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107997975

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid (CID 66247505) is 4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid is CCN(C(C)c1ccc(Cl)cc1Cl)C1COCC1C(=O)O.
What is the InChIKey of 4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is JWVHHVYCLORLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-3-18(14-8-21-7-12(14)15(19)20)9(2)11-5-4-10(16)6-13(11)17/h4-6,9,12,14H,3,7-8H2,1-2H3,(H,19,20).
What are the key properties of 4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid?
4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 332.23 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66247505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).