[3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate

C16H23FN2O2 — CID 174687521

IUPAC[3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCCC(c2ccc(N)cc2F)C1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)15(20)21-19-8-4-5-11(10-19)13-7-6-12(18)9-14(13)17/h6-7,9,11H,4-5,8,10,18H2,1-3H3
InChIKeyJYPWFSSCVGKOBX-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.09
Rot. Bonds2

About [3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate

[3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174687521) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is [3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174687521
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name[3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCCC(c2ccc(N)cc2F)C1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)15(20)21-19-8-4-5-11(10-19)13-7-6-12(18)9-14(13)17/h6-7,9,11H,4-5,8,10,18H2,1-3H3
InChIKeyJYPWFSSCVGKOBX-UHFFFAOYSA-N
XLogP3.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 [3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174687521) is [3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCCC(c2ccc(N)cc2F)C1.
What is the InChIKey of [3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is JYPWFSSCVGKOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-16(2,3)15(20)21-19-8-4-5-11(10-19)13-7-6-12(18)9-14(13)17/h6-7,9,11H,4-5,8,10,18H2,1-3H3.
What are the key properties of [3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate?
[3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 294.37 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-2-fluorophenyl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174687521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).