[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate

C15H19Cl2NO3 — CID 7950785

IUPAC[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
SMILESC[C@H](OC(=O)CC(C)(C)C)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H19Cl2NO3/c1-9(21-13(19)8-15(2,3)4)14(20)18-12-7-10(16)5-6-11(12)17/h5-7,9H,8H2,1-4H3,(H,18,20)/t9-/m0/s1
InChIKeyJDDXSNIJIUFDTE-VIFPVBQESA-N
MW332.23 g/mol
LogP4.30
Rot. Bonds4

About [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate (PubChem CID 7950785) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
PubChem CID7950785
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
SMILESC[C@H](OC(=O)CC(C)(C)C)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H19Cl2NO3/c1-9(21-13(19)8-15(2,3)4)14(20)18-12-7-10(16)5-6-11(12)17/h5-7,9H,8H2,1-4H3,(H,18,20)/t9-/m0/s1
InChIKeyJDDXSNIJIUFDTE-VIFPVBQESA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950775
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848170
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553032
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 18279733
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791474
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(2-methylbenzoyl)amino]acetate
CID 18208940
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 42968944
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363834
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821513
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 7879875
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8524267
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 18275205

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate?
The IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate (CID 7950785) is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate is C[C@H](OC(=O)CC(C)(C)C)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate?
The InChIKey is JDDXSNIJIUFDTE-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-9(21-13(19)8-15(2,3)4)14(20)18-12-7-10(16)5-6-11(12)17/h5-7,9H,8H2,1-4H3,(H,18,20)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate?
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate has a molecular weight of 332.23 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 7950785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).