methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate

C14H19FN2O3 — CID 156505855

IUPACmethyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate
SMILESCOC(=O)CC1(O)CCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C14H19FN2O3/c1-20-13(18)9-14(19)4-6-17(7-5-14)12-3-2-10(16)8-11(12)15/h2-3,8,19H,4-7,9,16H2,1H3
InChIKeyPDVBILFZVZFTAO-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.30
Rot. Bonds3

About methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate

methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate (PubChem CID 156505855) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate
PubChem CID156505855
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Namemethyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate
SMILESCOC(=O)CC1(O)CCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C14H19FN2O3/c1-20-13(18)9-14(19)4-6-17(7-5-14)12-3-2-10(16)8-11(12)15/h2-3,8,19H,4-7,9,16H2,1H3
InChIKeyPDVBILFZVZFTAO-UHFFFAOYSA-N
XLogP1.30
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.30
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 methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate (CID 156505855) is methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate is COC(=O)CC1(O)CCN(c2ccc(N)cc2F)CC1.
What is the InChIKey of methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate?
The InChIKey is PDVBILFZVZFTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-20-13(18)9-14(19)4-6-17(7-5-14)12-3-2-10(16)8-11(12)15/h2-3,8,19H,4-7,9,16H2,1H3.
What are the key properties of methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate?
methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate has a molecular weight of 282.31 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate is sourced from PubChem (CID 156505855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).