[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate

C13H15Cl2NO4 — CID 8569640

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO4/c1-8(12(17)16-5-6-19-2)20-13(18)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyIWTMMUJYFDGXIK-QMMMGPOBSA-N
MW320.17 g/mol
LogP2.30
Rot. Bonds6

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate (PubChem CID 8569640) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
PubChem CID8569640
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO4/c1-8(12(17)16-5-6-19-2)20-13(18)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyIWTMMUJYFDGXIK-QMMMGPOBSA-N
XLogP2.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate with MolForge

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Related Compounds

[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate
CID 61322559
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
CID 9487944
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998609
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate
CID 61322933
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864757
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
3,4-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 110418217
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974565
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
CID 78998309
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851040
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884838

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate (CID 8569640) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate is COCCNC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The InChIKey is IWTMMUJYFDGXIK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c1-8(12(17)16-5-6-19-2)20-13(18)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate has a molecular weight of 320.17 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate is sourced from PubChem (CID 8569640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).