tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate

C17H27N3O3 — CID 156708851

IUPACtert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc(N)c(O)c2)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O3/c1-11-9-19(13-6-7-14(18)15(21)8-13)10-12(2)20(11)16(22)23-17(3,4)5/h6-8,11-12,21H,9-10,18H2,1-5H3
InChIKeyLFOCZWPJHWKBGY-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.81
Rot. Bonds1

About tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate

tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 156708851) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID156708851
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc(N)c(O)c2)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O3/c1-11-9-19(13-6-7-14(18)15(21)8-13)10-12(2)20(11)16(22)23-17(3,4)5/h6-8,11-12,21H,9-10,18H2,1-5H3
InChIKeyLFOCZWPJHWKBGY-UHFFFAOYSA-N
XLogP2.81
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 174088895
tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 169082437
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 (2R,6S)-4-(6-aminopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895164
tert-butyl N-[[1-(4-amino-3-hydroxyphenyl)piperidin-4-yl]methyl]carbamate
CID 164687599
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84814701
tert-butyl N-[2-[(5S)-3-(4-amino-3-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate
CID 139751877
tert-butyl 4-(5-amino-1,3,4-thiadiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 175481460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate (CID 156708851) is tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate is CC1CN(c2ccc(N)c(O)c2)CC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is LFOCZWPJHWKBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11-9-19(13-6-7-14(18)15(21)8-13)10-12(2)20(11)16(22)23-17(3,4)5/h6-8,11-12,21H,9-10,18H2,1-5H3.
What are the key properties of tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156708851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).