[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

C17H19Cl3N2O3 — CID 7351727

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C17H19Cl3N2O3/c1-10(16(23)21-8-7-11-5-3-2-4-6-11)25-17(24)15-14(20)13(19)12(18)9-22-15/h5,9-10H,2-4,6-8H2,1H3,(H,21,23)/t10-/m0/s1
InChIKeyWSEQNQCESDXTGA-JTQLQIEISA-N
MW405.71 g/mol
LogP4.59
Rot. Bonds6

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 7351727) has the molecular formula C17H19Cl3N2O3 and a molecular weight of 405.71 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID7351727
Molecular FormulaC17H19Cl3N2O3
Molecular Weight405.71 g/mol
Exact Mass404.05
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C17H19Cl3N2O3/c1-10(16(23)21-8-7-11-5-3-2-4-6-11)25-17(24)15-14(20)13(19)12(18)9-22-15/h5,9-10H,2-4,6-8H2,1H3,(H,21,23)/t10-/m0/s1
InChIKeyWSEQNQCESDXTGA-JTQLQIEISA-N
XLogP4.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.71
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (CID 7351727) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is C[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is WSEQNQCESDXTGA-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19Cl3N2O3/c1-10(16(23)21-8-7-11-5-3-2-4-6-11)25-17(24)15-14(20)13(19)12(18)9-22-15/h5,9-10H,2-4,6-8H2,1H3,(H,21,23)/t10-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 405.71 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7351727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).