tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate

C16H24FN3O2 — CID 86725408

IUPACtert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
SMILESCc1cc(N)c(F)cc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24FN3O2/c1-11-9-13(18)12(17)10-14(11)19-5-7-20(8-6-19)15(21)22-16(2,3)4/h9-10H,5-8,18H2,1-4H3
InChIKeyXPWHQNPCWNIYDE-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.77
Rot. Bonds1

About tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate (PubChem CID 86725408) has the molecular formula C16H24FN3O2 and a molecular weight of 309.39 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
PubChem CID86725408
Molecular FormulaC16H24FN3O2
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Nametert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
SMILESCc1cc(N)c(F)cc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24FN3O2/c1-11-9-13(18)12(17)10-14(11)19-5-7-20(8-6-19)15(21)22-16(2,3)4/h9-10H,5-8,18H2,1-4H3
InChIKeyXPWHQNPCWNIYDE-UHFFFAOYSA-N
XLogP2.77
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate
CID 163780282
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167272919
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 163939977
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate (CID 86725408) is tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate is Cc1cc(N)c(F)cc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The InChIKey is XPWHQNPCWNIYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-11-9-13(18)12(17)10-14(11)19-5-7-20(8-6-19)15(21)22-16(2,3)4/h9-10H,5-8,18H2,1-4H3.
What are the key properties of tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 86725408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).