tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate

C16H24FN3O2 — CID 104933477

IUPACtert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(F)ccc2N)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-10-13(17)4-5-14(12)18/h4-5,10H,6-9,11,18H2,1-3H3
InChIKeyNDNKJOROCUSXGA-UHFFFAOYSA-N
MW309.38 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 104933477) has the molecular formula C16H24FN3O2 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID104933477
Molecular FormulaC16H24FN3O2
Molecular Weight309.38 g/mol
Exact Mass309.19
IUPAC Nametert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(F)ccc2N)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-10-13(17)4-5-14(12)18/h4-5,10H,6-9,11,18H2,1-3H3
InChIKeyNDNKJOROCUSXGA-UHFFFAOYSA-N
XLogP2.46
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.46
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-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate (CID 104933477) is tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(F)ccc2N)CC1.
What is the InChIKey of tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is NDNKJOROCUSXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-10-13(17)4-5-14(12)18/h4-5,10H,6-9,11,18H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 104933477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).