[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C16H20Cl3N3O3 — CID 7633783

IUPAC[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESC[C@@H](OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C16H20Cl3N3O3/c1-7-5-3-4-6-9(7)21-15(23)8(2)25-16(24)13-10(17)12(20)11(18)14(19)22-13/h7-9H,3-6H2,1-2H3,(H2,20,22)(H,21,23)/t7-,8+,9-/m0/s1
InChIKeyHLGGKOSQUBXBEH-YIZRAAEISA-N
MW408.71 g/mol
LogP3.86
Rot. Bonds4

About [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 7633783) has the molecular formula C16H20Cl3N3O3 and a molecular weight of 408.71 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID7633783
Molecular FormulaC16H20Cl3N3O3
Molecular Weight408.71 g/mol
Exact Mass407.06
IUPAC Name[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESC[C@@H](OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C16H20Cl3N3O3/c1-7-5-3-4-6-9(7)21-15(23)8(2)25-16(24)13-10(17)12(20)11(18)14(19)22-13/h7-9H,3-6H2,1-2H3,(H2,20,22)(H,21,23)/t7-,8+,9-/m0/s1
InChIKeyHLGGKOSQUBXBEH-YIZRAAEISA-N
XLogP3.86
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.71
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633740
[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 51730287
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968110
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 98929416
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968111
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 11914270
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8548547
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763268
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820651
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 7633783) is [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is C[C@@H](OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(=O)N[C@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is HLGGKOSQUBXBEH-YIZRAAEISA-N. The full InChI is InChI=1S/C16H20Cl3N3O3/c1-7-5-3-4-6-9(7)21-15(23)8(2)25-16(24)13-10(17)12(20)11(18)14(19)22-13/h7-9H,3-6H2,1-2H3,(H2,20,22)(H,21,23)/t7-,8+,9-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 408.71 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7633783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).