tert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate

C21H32N2O3 — CID 155410002

IUPACtert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H32N2O3/c1-20(2,3)17-9-7-16(8-10-17)15-18(24)22-11-13-23(14-12-22)19(25)26-21(4,5)6/h7-10H,11-15H2,1-6H3
InChIKeyJNKHSRAXYXFBLE-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.61
Rot. Bonds2

About tert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate (PubChem CID 155410002) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate
PubChem CID155410002
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Nametert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H32N2O3/c1-20(2,3)17-9-7-16(8-10-17)15-18(24)22-11-13-23(14-12-22)19(25)26-21(4,5)6/h7-10H,11-15H2,1-6H3
InChIKeyJNKHSRAXYXFBLE-UHFFFAOYSA-N
XLogP3.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate (CID 155410002) is tert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate?
The InChIKey is JNKHSRAXYXFBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-20(2,3)17-9-7-16(8-10-17)15-18(24)22-11-13-23(14-12-22)19(25)26-21(4,5)6/h7-10H,11-15H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 3.61, 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-(4-tert-butylphenyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 155410002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).