tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate

C20H28N2O3 — CID 169452467

IUPACtert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
SMILESC=Cc1c(C)cccc1C(=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C20H28N2O3/c1-7-16-14(2)9-8-10-17(16)18(23)21-11-12-22(15(3)13-21)19(24)25-20(4,5)6/h7-10,15H,1,11-13H2,2-6H3
InChIKeyYFTWHOBACXMWQU-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate (PubChem CID 169452467) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
PubChem CID169452467
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
SMILESC=Cc1c(C)cccc1C(=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C20H28N2O3/c1-7-16-14(2)9-8-10-17(16)18(23)21-11-12-22(15(3)13-21)19(24)25-20(4,5)6/h7-10,15H,1,11-13H2,2-6H3
InChIKeyYFTWHOBACXMWQU-UHFFFAOYSA-N
XLogP3.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 86331566
tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate
CID 97176950
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
tert-butyl 2-ethenyl-3-methylbenzoate
CID 172648999
tert-butyl (2R)-4-(2-hydroxy-6-phenylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 153331979
tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate
CID 100624275
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate
CID 171037729
tert-butyl 4-(7-bromo-1-ethylindole-2-carbonyl)-2-methylpiperazine-1-carboxylate
CID 171663027
3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430418
3-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate (CID 169452467) is tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate is C=Cc1c(C)cccc1C(=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is YFTWHOBACXMWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-7-16-14(2)9-8-10-17(16)18(23)21-11-12-22(15(3)13-21)19(24)25-20(4,5)6/h7-10,15H,1,11-13H2,2-6H3.
What are the key properties of tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 169452467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).