tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate

C30H43N3O2 — CID 59769427

IUPACtert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
SMILESCC1(C)CC(c2cc(-c3ccccn3)ccc2N2CCN(C(=O)OC(C)(C)C)CC2)CC(C)(C)C1
InChIInChI=1S/C30H43N3O2/c1-28(2,3)35-27(34)33-16-14-32(15-17-33)26-12-11-22(25-10-8-9-13-31-25)18-24(26)23-19-29(4,5)21-30(6,7)20-23/h8-13,18,23H,14-17,19-21H2,1-7H3
InChIKeyQYEBABVXGHPWNZ-UHFFFAOYSA-N
MW477.69 g/mol
LogP7.13
Rot. Bonds3

About tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate (PubChem CID 59769427) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 g/mol. Its IUPAC name is tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
PubChem CID59769427
Molecular FormulaC30H43N3O2
Molecular Weight477.69 g/mol
Exact Mass477.34
IUPAC Nametert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
SMILESCC1(C)CC(c2cc(-c3ccccn3)ccc2N2CCN(C(=O)OC(C)(C)C)CC2)CC(C)(C)C1
InChIInChI=1S/C30H43N3O2/c1-28(2,3)35-27(34)33-16-14-32(15-17-33)26-12-11-22(25-10-8-9-13-31-25)18-24(26)23-19-29(4,5)21-30(6,7)20-23/h8-13,18,23H,14-17,19-21H2,1-7H3
InChIKeyQYEBABVXGHPWNZ-UHFFFAOYSA-N
XLogP7.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 58767857
tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 68976025
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate
CID 141426246
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(3-methyl-2-pyridin-2-ylphenyl)piperidine-1-carboxylate
CID 170633547
tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 54773193
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate
CID 161289467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate (CID 59769427) is tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate is CC1(C)CC(c2cc(-c3ccccn3)ccc2N2CCN(C(=O)OC(C)(C)C)CC2)CC(C)(C)C1.
What is the InChIKey of tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The InChIKey is QYEBABVXGHPWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O2/c1-28(2,3)35-27(34)33-16-14-32(15-17-33)26-12-11-22(25-10-8-9-13-31-25)18-24(26)23-19-29(4,5)21-30(6,7)20-23/h8-13,18,23H,14-17,19-21H2,1-7H3.
What are the key properties of tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate has a molecular weight of 477.69 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59769427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).