[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate

C18H16Cl3NO3 — CID 7170411

IUPAC[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
SMILESC[C@H](OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C18H16Cl3NO3/c1-11(17(23)22(2)10-12-6-4-3-5-7-12)25-18(24)15-13(19)8-9-14(20)16(15)21/h3-9,11H,10H2,1-2H3/t11-/m0/s1
InChIKeyUJDYDQQTHYMCHF-NSHDSACASA-N
MW400.69 g/mol
LogP4.85
Rot. Bonds5

About [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate (PubChem CID 7170411) has the molecular formula C18H16Cl3NO3 and a molecular weight of 400.69 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
PubChem CID7170411
Molecular FormulaC18H16Cl3NO3
Molecular Weight400.69 g/mol
Exact Mass399.02
IUPAC Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
SMILESC[C@H](OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C18H16Cl3NO3/c1-11(17(23)22(2)10-12-6-4-3-5-7-12)25-18(24)15-13(19)8-9-14(20)16(15)21/h3-9,11H,10H2,1-2H3/t11-/m0/s1
InChIKeyUJDYDQQTHYMCHF-NSHDSACASA-N
XLogP4.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.69
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 42976931
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634627
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 46660858
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721172
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 2123017
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193796
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 46789221
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468162
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305197
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55379698

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate (CID 7170411) is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate is C[C@H](OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The InChIKey is UJDYDQQTHYMCHF-NSHDSACASA-N. The full InChI is InChI=1S/C18H16Cl3NO3/c1-11(17(23)22(2)10-12-6-4-3-5-7-12)25-18(24)15-13(19)8-9-14(20)16(15)21/h3-9,11H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate has a molecular weight of 400.69 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 7170411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).