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

C13H13Cl2NO3 — CID 2396184

IUPAC[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
SMILESC[C@H](OC(=O)C1CC1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-7(19-13(18)8-2-3-8)12(17)16-11-5-9(14)4-10(15)6-11/h4-8H,2-3H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeySSDZNCCLZPKKNA-ZETCQYMHSA-N
MW302.16 g/mol
LogP3.27
Rot. Bonds4

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

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate (PubChem CID 2396184) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
PubChem CID2396184
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
SMILESC[C@H](OC(=O)C1CC1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-7(19-13(18)8-2-3-8)12(17)16-11-5-9(14)4-10(15)6-11/h4-8H,2-3H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeySSDZNCCLZPKKNA-ZETCQYMHSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2363250
trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776677
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932062
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9371608
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932060
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863542
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 4233466
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 2511069
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
N-(3,5-dichlorophenyl)-2-methylpropanamide
CID 797394

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate (CID 2396184) is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The canonical SMILES for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate is C[C@H](OC(=O)C1CC1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The InChIKey is SSDZNCCLZPKKNA-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-7(19-13(18)8-2-3-8)12(17)16-11-5-9(14)4-10(15)6-11/h4-8H,2-3H2,1H3,(H,16,17)/t7-/m0/s1.
What are the key properties of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate has a molecular weight of 302.16 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] cyclopropanecarboxylate is sourced from PubChem (CID 2396184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).