[(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride

C22H28ClNO2 — CID 3039184

IUPAC[(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride
SMILESCCC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@H](c2ccccc2)[C@H]1C.Cl
InChIInChI=1S/C22H27NO2.ClH/c1-4-20(24)25-22(19-13-9-6-10-14-19)15-16-23(3)21(17(22)2)18-11-7-5-8-12-18;/h5-14,17,21H,4,15-16H2,1-3H3;1H/t17-,21+,22+;/m1./s1
InChIKeyCGUTUBVGVHEMKG-NJUGUJQKSA-N
MW373.92 g/mol
LogP4.97
Rot. Bonds4

About [(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride

[(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride (PubChem CID 3039184) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is [(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride.

Molecular Properties

Compound Name[(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride
PubChem CID3039184
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Name[(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride
SMILESCCC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@H](c2ccccc2)[C@H]1C.Cl
InChIInChI=1S/C22H27NO2.ClH/c1-4-20(24)25-22(19-13-9-6-10-14-19)15-16-23(3)21(17(22)2)18-11-7-5-8-12-18;/h5-14,17,21H,4,15-16H2,1-3H3;1H/t17-,21+,22+;/m1./s1
InChIKeyCGUTUBVGVHEMKG-NJUGUJQKSA-N
XLogP4.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride?
The IUPAC name of [(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride (CID 3039184) is [(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride.
What is the SMILES notation for [(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride?
The canonical SMILES for [(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride is CCC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@H](c2ccccc2)[C@H]1C.Cl.
What is the InChIKey of [(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride?
The InChIKey is CGUTUBVGVHEMKG-NJUGUJQKSA-N. The full InChI is InChI=1S/C22H27NO2.ClH/c1-4-20(24)25-22(19-13-9-6-10-14-19)15-16-23(3)21(17(22)2)18-11-7-5-8-12-18;/h5-14,17,21H,4,15-16H2,1-3H3;1H/t17-,21+,22+;/m1./s1.
What are the key properties of [(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride?
[(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride has a molecular weight of 373.92 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-1,3-dimethyl-2,4-diphenylpiperidin-4-yl] propanoate;hydrochloride is sourced from PubChem (CID 3039184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).