methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate

C15H20FNO3 — CID 118712024

IUPACmethyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](O)[C@@H](C)[C@@H](c2ccc(F)cc2)N1
InChIInChI=1S/C15H20FNO3/c1-9-13(18)7-12(8-14(19)20-2)17-15(9)10-3-5-11(16)6-4-10/h3-6,9,12-13,15,17-18H,7-8H2,1-2H3/t9-,12-,13-,15+/m1/s1
InChIKeyOQRFYYHZPDYEPZ-OBEQPXDXSA-N
MW281.33 g/mol
LogP1.79
Rot. Bonds3

About methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate

methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate (PubChem CID 118712024) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate
PubChem CID118712024
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](O)[C@@H](C)[C@@H](c2ccc(F)cc2)N1
InChIInChI=1S/C15H20FNO3/c1-9-13(18)7-12(8-14(19)20-2)17-15(9)10-3-5-11(16)6-4-10/h3-6,9,12-13,15,17-18H,7-8H2,1-2H3/t9-,12-,13-,15+/m1/s1
InChIKeyOQRFYYHZPDYEPZ-OBEQPXDXSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate (CID 118712024) is methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate is COC(=O)C[C@H]1C[C@@H](O)[C@@H](C)[C@@H](c2ccc(F)cc2)N1.
What is the InChIKey of methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate?
The InChIKey is OQRFYYHZPDYEPZ-OBEQPXDXSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-9-13(18)7-12(8-14(19)20-2)17-15(9)10-3-5-11(16)6-4-10/h3-6,9,12-13,15,17-18H,7-8H2,1-2H3/t9-,12-,13-,15+/m1/s1.
What are the key properties of methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate?
methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate has a molecular weight of 281.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate is sourced from PubChem (CID 118712024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).