tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate

C17H24F2N2O3 — CID 156505748

IUPACtert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2c(F)cc(N)cc2F)CC1
InChIInChI=1S/C17H24F2N2O3/c1-16(2,3)24-14(22)10-17(23)4-6-21(7-5-17)15-12(18)8-11(20)9-13(15)19/h8-9,23H,4-7,10,20H2,1-3H3
InChIKeyZMTZVIIOJFHHOZ-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate

tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate (PubChem CID 156505748) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate
PubChem CID156505748
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Nametert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2c(F)cc(N)cc2F)CC1
InChIInChI=1S/C17H24F2N2O3/c1-16(2,3)24-14(22)10-17(23)4-6-21(7-5-17)15-12(18)8-11(20)9-13(15)19/h8-9,23H,4-7,10,20H2,1-3H3
InChIKeyZMTZVIIOJFHHOZ-UHFFFAOYSA-N
XLogP2.61
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate (CID 156505748) is tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1(O)CCN(c2c(F)cc(N)cc2F)CC1.
What is the InChIKey of tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate?
The InChIKey is ZMTZVIIOJFHHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c1-16(2,3)24-14(22)10-17(23)4-6-21(7-5-17)15-12(18)8-11(20)9-13(15)19/h8-9,23H,4-7,10,20H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate?
tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate has a molecular weight of 342.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate is sourced from PubChem (CID 156505748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).