tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate

C16H24FN3O2 — CID 53255754

IUPACtert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccc(F)c2N)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-11-7-9-20(10-8-11)13-6-4-5-12(17)14(13)18/h4-6,11H,7-10,18H2,1-3H3,(H,19,21)
InChIKeyXBJVSNUEHBUXDL-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate (PubChem CID 53255754) has the molecular formula C16H24FN3O2 and a molecular weight of 309.39 g/mol. Its IUPAC name is tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate
PubChem CID53255754
Molecular FormulaC16H24FN3O2
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Nametert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccc(F)c2N)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-11-7-9-20(10-8-11)13-6-4-5-12(17)14(13)18/h4-6,11H,7-10,18H2,1-3H3,(H,19,21)
InChIKeyXBJVSNUEHBUXDL-UHFFFAOYSA-N
XLogP2.90
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate (CID 53255754) is tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cccc(F)c2N)CC1.
What is the InChIKey of tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate?
The InChIKey is XBJVSNUEHBUXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-11-7-9-20(10-8-11)13-6-4-5-12(17)14(13)18/h4-6,11H,7-10,18H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate has a molecular weight of 309.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 53255754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).