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

C12H13Cl2NO3 — CID 7860279

IUPAC[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-3-11(16)18-7(2)12(17)15-10-5-8(13)4-9(14)6-10/h4-7H,3H2,1-2H3,(H,15,17)/t7-/m0/s1
InChIKeyWSNHPRMWERSGMN-ZETCQYMHSA-N
MW290.15 g/mol
LogP3.27
Rot. Bonds4

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

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate (PubChem CID 7860279) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
PubChem CID7860279
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-3-11(16)18-7(2)12(17)15-10-5-8(13)4-9(14)6-10/h4-7H,3H2,1-2H3,(H,15,17)/t7-/m0/s1
InChIKeyWSNHPRMWERSGMN-ZETCQYMHSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] propanoate
CID 7851109
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2396184
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7709793
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] propanoate
CID 7851287
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705021
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 23737319
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734365
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 4233466
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7810987
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751650
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843476

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate?
The IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate (CID 7860279) is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate.
What is the SMILES notation for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate?
The canonical SMILES for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate is CCC(=O)O[C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate?
The InChIKey is WSNHPRMWERSGMN-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-3-11(16)18-7(2)12(17)15-10-5-8(13)4-9(14)6-10/h4-7H,3H2,1-2H3,(H,15,17)/t7-/m0/s1.
What are the key properties of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate?
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate has a molecular weight of 290.15 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate is sourced from PubChem (CID 7860279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).