tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate

C28H41N3O2 — CID 69051191

IUPACtert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)CC1
InChIInChI=1S/C28H41N3O2/c1-26(2,3)21-17-20(18-22(19-21)27(4,5)6)23-11-10-12-24(29-23)30-13-15-31(16-14-30)25(32)33-28(7,8)9/h10-12,17-19H,13-16H2,1-9H3
InChIKeyFILWQMYPWGBMBS-UHFFFAOYSA-N
MW451.66 g/mol
LogP6.40
Rot. Bonds2

About tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 69051191) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID69051191
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Nametert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)CC1
InChIInChI=1S/C28H41N3O2/c1-26(2,3)21-17-20(18-22(19-21)27(4,5)6)23-11-10-12-24(29-23)30-13-15-31(16-14-30)25(32)33-28(7,8)9/h10-12,17-19H,13-16H2,1-9H3
InChIKeyFILWQMYPWGBMBS-UHFFFAOYSA-N
XLogP6.40
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate (CID 69051191) is tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FILWQMYPWGBMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-26(2,3)21-17-20(18-22(19-21)27(4,5)6)23-11-10-12-24(29-23)30-13-15-31(16-14-30)25(32)33-28(7,8)9/h10-12,17-19H,13-16H2,1-9H3.
What are the key properties of tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 451.66 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 69051191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).