[(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride

C17H23ClFNO4 — CID 3051064

IUPAC[(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride
SMILESCC(=O)O[C@H]1C[C@@H](c2ccccc2F)N(C)C[C@@]1(C)OC(C)=O.Cl
InChIInChI=1S/C17H22FNO4.ClH/c1-11(20)22-16-9-15(13-7-5-6-8-14(13)18)19(4)10-17(16,3)23-12(2)21;/h5-8,15-16H,9-10H2,1-4H3;1H/t15-,16-,17+;/m0./s1
InChIKeyMXZMYFAKSIYRPZ-JDFMPCBTSA-N
MW359.83 g/mol
LogP2.88
Rot. Bonds3

About [(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride

[(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride (PubChem CID 3051064) has the molecular formula C17H23ClFNO4 and a molecular weight of 359.83 g/mol. Its IUPAC name is [(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride
PubChem CID3051064
Molecular FormulaC17H23ClFNO4
Molecular Weight359.83 g/mol
Exact Mass359.13
IUPAC Name[(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride
SMILESCC(=O)O[C@H]1C[C@@H](c2ccccc2F)N(C)C[C@@]1(C)OC(C)=O.Cl
InChIInChI=1S/C17H22FNO4.ClH/c1-11(20)22-16-9-15(13-7-5-6-8-14(13)18)19(4)10-17(16,3)23-12(2)21;/h5-8,15-16H,9-10H2,1-4H3;1H/t15-,16-,17+;/m0./s1
InChIKeyMXZMYFAKSIYRPZ-JDFMPCBTSA-N
XLogP2.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride?
The IUPAC name of [(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride (CID 3051064) is [(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride.
What is the SMILES notation for [(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride?
The canonical SMILES for [(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride is CC(=O)O[C@H]1C[C@@H](c2ccccc2F)N(C)C[C@@]1(C)OC(C)=O.Cl.
What is the InChIKey of [(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride?
The InChIKey is MXZMYFAKSIYRPZ-JDFMPCBTSA-N. The full InChI is InChI=1S/C17H22FNO4.ClH/c1-11(20)22-16-9-15(13-7-5-6-8-14(13)18)19(4)10-17(16,3)23-12(2)21;/h5-8,15-16H,9-10H2,1-4H3;1H/t15-,16-,17+;/m0./s1.
What are the key properties of [(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride?
[(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride has a molecular weight of 359.83 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate;hydrochloride is sourced from PubChem (CID 3051064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).