[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate

C13H13Cl2NO4 — CID 725051

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCO1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2NO4/c14-8-4-9(15)6-10(5-8)16-12(17)7-20-13(18)11-2-1-3-19-11/h4-6,11H,1-3,7H2,(H,16,17)/t11-/m0/s1
InChIKeyAIRSVVQCGQJHJW-NSHDSACASA-N
MW318.16 g/mol
LogP2.65
Rot. Bonds4

About [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate

[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate (PubChem CID 725051) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate
PubChem CID725051
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCO1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2NO4/c14-8-4-9(15)6-10(5-8)16-12(17)7-20-13(18)11-2-1-3-19-11/h4-6,11H,1-3,7H2,(H,16,17)/t11-/m0/s1
InChIKeyAIRSVVQCGQJHJW-NSHDSACASA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate
CID 78625388
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808206
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8951795
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] oxolane-2-carboxylate
CID 47004261
1-(3,5-dichlorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 6466967
[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7458866
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2382642
4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296675
[2-(3,5-dichloroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706306
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808226
(2R)-N-[3-[(2-methoxyacetyl)amino]phenyl]oxolane-2-carboxamide
CID 38396649
[2-(4-chloroanilino)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2559634

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate (CID 725051) is [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate is O=C(COC(=O)[C@@H]1CCCO1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate?
The InChIKey is AIRSVVQCGQJHJW-NSHDSACASA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c14-8-4-9(15)6-10(5-8)16-12(17)7-20-13(18)11-2-1-3-19-11/h4-6,11H,1-3,7H2,(H,16,17)/t11-/m0/s1.
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate?
[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate has a molecular weight of 318.16 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate is sourced from PubChem (CID 725051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).