tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate

C26H34N2O4 — CID 57173863

IUPACtert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate
SMILESCc1cccc(N2CC(CCOCc3ccccc3)N(C(=O)OC(C)(C)C)CC2=O)c1C
InChIInChI=1S/C26H34N2O4/c1-19-10-9-13-23(20(19)2)28-16-22(14-15-31-18-21-11-7-6-8-12-21)27(17-24(28)29)25(30)32-26(3,4)5/h6-13,22H,14-18H2,1-5H3
InChIKeyYJAAXKYMGNKHHV-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate

tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate (PubChem CID 57173863) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate
PubChem CID57173863
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Nametert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate
SMILESCc1cccc(N2CC(CCOCc3ccccc3)N(C(=O)OC(C)(C)C)CC2=O)c1C
InChIInChI=1S/C26H34N2O4/c1-19-10-9-13-23(20(19)2)28-16-22(14-15-31-18-21-11-7-6-8-12-21)27(17-24(28)29)25(30)32-26(3,4)5/h6-13,22H,14-18H2,1-5H3
InChIKeyYJAAXKYMGNKHHV-UHFFFAOYSA-N
XLogP4.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane
CID 91476551
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
tert-butyl 4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 67506180
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate
CID 170529694
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate
CID 67588985
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate
CID 57007246
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70972533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate (CID 57173863) is tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate is Cc1cccc(N2CC(CCOCc3ccccc3)N(C(=O)OC(C)(C)C)CC2=O)c1C.
What is the InChIKey of tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate?
The InChIKey is YJAAXKYMGNKHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-19-10-9-13-23(20(19)2)28-16-22(14-15-31-18-21-11-7-6-8-12-21)27(17-24(28)29)25(30)32-26(3,4)5/h6-13,22H,14-18H2,1-5H3.
What are the key properties of tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate?
tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 57173863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).