[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate

C18H17Cl3N2O3 — CID 7519397

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCC[C@@H](NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C18H17Cl3N2O3/c1-2-6-13(11-7-4-3-5-8-11)23-14(24)10-26-18(25)17-16(21)15(20)12(19)9-22-17/h3-5,7-9,13H,2,6,10H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeyNORGZYCNWMPBIN-CYBMUJFWSA-N
MW415.70 g/mol
LogP4.86
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 7519397) has the molecular formula C18H17Cl3N2O3 and a molecular weight of 415.70 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID7519397
Molecular FormulaC18H17Cl3N2O3
Molecular Weight415.70 g/mol
Exact Mass414.03
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCC[C@@H](NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C18H17Cl3N2O3/c1-2-6-13(11-7-4-3-5-8-11)23-14(24)10-26-18(25)17-16(21)15(20)12(19)9-22-17/h3-5,7-9,13H,2,6,10H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeyNORGZYCNWMPBIN-CYBMUJFWSA-N
XLogP4.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.70
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484985
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2-chlorophenoxy)acetate
CID 55366701
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(2-chlorophenoxy)acetate
CID 7519105
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 8569441
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-(ethylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4539118
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate
CID 7516791
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 7519397) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate is CCC[C@@H](NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is NORGZYCNWMPBIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17Cl3N2O3/c1-2-6-13(11-7-4-3-5-8-11)23-14(24)10-26-18(25)17-16(21)15(20)12(19)9-22-17/h3-5,7-9,13H,2,6,10H2,1H3,(H,23,24)/t13-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 415.70 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7519397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).