methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride

C24H32ClNO3 — CID 141350582

IUPACmethyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@](C)(Cc1ccccc1)N1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-18-17-25(14-13-23(18,2)20-11-8-12-21(26)15-20)24(3,22(27)28-4)16-19-9-6-5-7-10-19;/h5-12,15,18,26H,13-14,16-17H2,1-4H3;1H/t18-,23+,24-;/m0./s1
InChIKeyABZXGCMTWIYFOZ-FQBMIUNOSA-N
MW417.98 g/mol
LogP4.59
Rot. Bonds5

About methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride

methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride (PubChem CID 141350582) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride
PubChem CID141350582
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Namemethyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@](C)(Cc1ccccc1)N1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-18-17-25(14-13-23(18,2)20-11-8-12-21(26)15-20)24(3,22(27)28-4)16-19-9-6-5-7-10-19;/h5-12,15,18,26H,13-14,16-17H2,1-4H3;1H/t18-,23+,24-;/m0./s1
InChIKeyABZXGCMTWIYFOZ-FQBMIUNOSA-N
XLogP4.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride with MolForge

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Related Compounds

methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid
CID 163615683
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
CID 10428021
[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] propanoate
CID 174828234
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene
CID 174692686
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489
2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate
CID 10226885
methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate
CID 22645405

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride (CID 141350582) is methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride is COC(=O)[C@](C)(Cc1ccccc1)N1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.Cl.
What is the InChIKey of methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride?
The InChIKey is ABZXGCMTWIYFOZ-FQBMIUNOSA-N. The full InChI is InChI=1S/C24H31NO3.ClH/c1-18-17-25(14-13-23(18,2)20-11-8-12-21(26)15-20)24(3,22(27)28-4)16-19-9-6-5-7-10-19;/h5-12,15,18,26H,13-14,16-17H2,1-4H3;1H/t18-,23+,24-;/m0./s1.
What are the key properties of methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride?
methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 141350582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).