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

C15H17Cl3N2O3 — CID 7351701

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC1CCCC[C@@H]1NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H17Cl3N2O3/c1-8-4-2-3-5-10(8)20-11(21)7-23-15(22)14-13(18)12(17)9(16)6-19-14/h6,8,10H,2-5,7H2,1H3,(H,20,21)/t8?,10-/m0/s1
InChIKeyBUBXYEHYNYWIQA-HTLJXXAVSA-N
MW379.67 g/mol
LogP3.89
Rot. Bonds4

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

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 7351701) has the molecular formula C15H17Cl3N2O3 and a molecular weight of 379.67 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID7351701
Molecular FormulaC15H17Cl3N2O3
Molecular Weight379.67 g/mol
Exact Mass378.03
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC1CCCC[C@@H]1NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H17Cl3N2O3/c1-8-4-2-3-5-10(8)20-11(21)7-23-15(22)14-13(18)12(17)9(16)6-19-14/h6,8,10H,2-5,7H2,1H3,(H,20,21)/t8?,10-/m0/s1
InChIKeyBUBXYEHYNYWIQA-HTLJXXAVSA-N
XLogP3.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.67
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2385493
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589662
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2693229
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428743
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428741
[2-(ethylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4539118
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565802
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620409
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 47013899
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 7351701) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is CC1CCCC[C@@H]1NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is BUBXYEHYNYWIQA-HTLJXXAVSA-N. The full InChI is InChI=1S/C15H17Cl3N2O3/c1-8-4-2-3-5-10(8)20-11(21)7-23-15(22)14-13(18)12(17)9(16)6-19-14/h6,8,10H,2-5,7H2,1H3,(H,20,21)/t8?,10-/m0/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 379.67 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7351701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).