tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate

C17H24N2O3 — CID 21136190

IUPACtert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
SMILESCC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H24N2O3/c1-13(20)14-5-7-15(8-6-14)18-9-11-19(12-10-18)16(21)22-17(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyRNENNIIGKWIJDK-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate (PubChem CID 21136190) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
PubChem CID21136190
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
SMILESCC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H24N2O3/c1-13(20)14-5-7-15(8-6-14)18-9-11-19(12-10-18)16(21)22-17(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyRNENNIIGKWIJDK-UHFFFAOYSA-N
XLogP2.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971764
tert-butyl N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55560389
tert-butyl 4-[4-[(methylcarbamoylamino)carbamoyl]phenyl]piperazine-1-carboxylate
CID 135261855
tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate
CID 21136189
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate (CID 21136190) is tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate is CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate?
The InChIKey is RNENNIIGKWIJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13(20)14-5-7-15(8-6-14)18-9-11-19(12-10-18)16(21)22-17(2,3)4/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 21136190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).