tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate

C26H28ClN3O6 — CID 20691433

IUPACtert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(C#N)c(OCC[C@H]2CN(c3cccc(Cl)c3)C(=O)CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H28ClN3O6/c1-26(2,3)36-25(33)30-16-23(31)29(20-7-5-6-19(27)13-20)15-21(30)10-11-35-22-12-17(24(32)34-4)8-9-18(22)14-28/h5-9,12-13,21H,10-11,15-16H2,1-4H3/t21-/m0/s1
InChIKeyWJMBRGUZSXTBHR-NRFANRHFSA-N
MW513.98 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate

tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate (PubChem CID 20691433) has the molecular formula C26H28ClN3O6 and a molecular weight of 513.98 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate
PubChem CID20691433
Molecular FormulaC26H28ClN3O6
Molecular Weight513.98 g/mol
Exact Mass513.17
IUPAC Nametert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(C#N)c(OCC[C@H]2CN(c3cccc(Cl)c3)C(=O)CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H28ClN3O6/c1-26(2,3)36-25(33)30-16-23(31)29(20-7-5-6-19(27)13-20)15-21(30)10-11-35-22-12-17(24(32)34-4)8-9-18(22)14-28/h5-9,12-13,21H,10-11,15-16H2,1-4H3/t21-/m0/s1
InChIKeyWJMBRGUZSXTBHR-NRFANRHFSA-N
XLogP4.42
TPSA109.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate
CID 20691432
tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate
CID 57007246
tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 20691431
tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate
CID 67588985
tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate
CID 54268793
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168506924
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835
methyl 2-[2-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]ethoxy]benzoate
CID 139728597
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126
(5R)-5-butyl-1-(3-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-2-one
CID 96575129
methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate
CID 168672958
2-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 70719179

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate (CID 20691433) is tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate is COC(=O)c1ccc(C#N)c(OCC[C@H]2CN(c3cccc(Cl)c3)C(=O)CN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate?
The InChIKey is WJMBRGUZSXTBHR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28ClN3O6/c1-26(2,3)36-25(33)30-16-23(31)29(20-7-5-6-19(27)13-20)15-21(30)10-11-35-22-12-17(24(32)34-4)8-9-18(22)14-28/h5-9,12-13,21H,10-11,15-16H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate?
tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate has a molecular weight of 513.98 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 20691433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).