ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate

C25H33NO3 — CID 10408394

IUPACethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1
InChIInChI=1S/C25H33NO3/c1-4-29-24(28)21(15-20-9-6-5-7-10-20)18-26-14-13-25(3,19(2)17-26)22-11-8-12-23(27)16-22/h5-12,16,19,21,27H,4,13-15,17-18H2,1-3H3/t19-,21?,25+/m1/s1
InChIKeyMZDPMYOGAUMOKW-IJYWJIKNSA-N
MW395.54 g/mol
LogP4.41
Rot. Bonds7

About ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate

ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate (PubChem CID 10408394) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
PubChem CID10408394
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Nameethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1
InChIInChI=1S/C25H33NO3/c1-4-29-24(28)21(15-20-9-6-5-7-10-20)18-26-14-13-25(3,19(2)17-26)22-11-8-12-23(27)16-22/h5-12,16,19,21,27H,4,13-15,17-18H2,1-3H3/t19-,21?,25+/m1/s1
InChIKeyMZDPMYOGAUMOKW-IJYWJIKNSA-N
XLogP4.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
CID 67690480
(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
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 90901836
2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[2-oxo-2-(propylamino)ethyl]propanamide;hydrate;hydrochloride
CID 67690460
3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
CID 21040159
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473
3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 76754485
methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
CID 91567241
[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
CID 10210102

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate?
The IUPAC name of ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate (CID 10408394) is ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate?
The canonical SMILES for ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate is CCOC(=O)C(Cc1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1.
What is the InChIKey of ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate?
The InChIKey is MZDPMYOGAUMOKW-IJYWJIKNSA-N. The full InChI is InChI=1S/C25H33NO3/c1-4-29-24(28)21(15-20-9-6-5-7-10-20)18-26-14-13-25(3,19(2)17-26)22-11-8-12-23(27)16-22/h5-12,16,19,21,27H,4,13-15,17-18H2,1-3H3/t19-,21?,25+/m1/s1.
What are the key properties of ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate?
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate has a molecular weight of 395.54 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate is sourced from PubChem (CID 10408394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).