tert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate

C17H25FN2O3 — CID 156505659

IUPACtert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C17H25FN2O3/c1-16(2,3)23-15(21)11-17(22)6-8-20(9-7-17)12-4-5-14(19)13(18)10-12/h4-5,10,22H,6-9,11,19H2,1-3H3
InChIKeyPMIOSTIATDDSEQ-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.47
Rot. Bonds3

About tert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate

tert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate (PubChem CID 156505659) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate
PubChem CID156505659
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Nametert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C17H25FN2O3/c1-16(2,3)23-15(21)11-17(22)6-8-20(9-7-17)12-4-5-14(19)13(18)10-12/h4-5,10,22H,6-9,11,19H2,1-3H3
InChIKeyPMIOSTIATDDSEQ-UHFFFAOYSA-N
XLogP2.47
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate (CID 156505659) is tert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1(O)CCN(c2ccc(N)c(F)c2)CC1.
What is the InChIKey of tert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate?
The InChIKey is PMIOSTIATDDSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-16(2,3)23-15(21)11-17(22)6-8-20(9-7-17)12-4-5-14(19)13(18)10-12/h4-5,10,22H,6-9,11,19H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate?
tert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate has a molecular weight of 324.40 g/mol, XLogP of 2.47, 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-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate is sourced from PubChem (CID 156505659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).