tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate

C19H28N2O2 — CID 169082437

IUPACtert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC=Cc1cccc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)c1
InChIInChI=1S/C19H28N2O2/c1-7-16-9-8-10-17(11-16)20-12-14(2)21(15(3)13-20)18(22)23-19(4,5)6/h7-11,14-15H,1,12-13H2,2-6H3/t14-,15+
InChIKeyHKDUOFWGMGHGPP-GASCZTMLSA-N
MW316.45 g/mol
LogP4.16
Rot. Bonds2

About tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 169082437) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID169082437
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Nametert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC=Cc1cccc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)c1
InChIInChI=1S/C19H28N2O2/c1-7-16-9-8-10-17(11-16)20-12-14(2)21(15(3)13-20)18(22)23-19(4,5)6/h7-11,14-15H,1,12-13H2,2-6H3/t14-,15+
InChIKeyHKDUOFWGMGHGPP-GASCZTMLSA-N
XLogP4.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156708851
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84814701
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 178178923
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168978957
tert-butyl 3-(4-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958890
tert-butyl (2R,6S)-4-(6-aminopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895164

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate (CID 169082437) is tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate is C=Cc1cccc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)c1.
What is the InChIKey of tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is HKDUOFWGMGHGPP-GASCZTMLSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-7-16-9-8-10-17(11-16)20-12-14(2)21(15(3)13-20)18(22)23-19(4,5)6/h7-11,14-15H,1,12-13H2,2-6H3/t14-,15+.
What are the key properties of tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 316.45 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 169082437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).