methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate

C24H31NO3 — CID 68777820

IUPACmethyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
SMILESCOC(=O)C(Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C24H31NO3/c1-18-16-25(13-12-24(18,2)21-10-7-11-22(26)15-21)17-20(23(27)28-3)14-19-8-5-4-6-9-19/h4-11,15,18,20,26H,12-14,16-17H2,1-3H3/t18-,20?,24+/m0/s1
InChIKeyCWTYRVDJNWXVCS-MQPQSNSUSA-N
MW381.52 g/mol
LogP4.02
Rot. Bonds6

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

methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate (PubChem CID 68777820) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
PubChem CID68777820
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Namemethyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
SMILESCOC(=O)C(Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C24H31NO3/c1-18-16-25(13-12-24(18,2)21-10-7-11-22(26)15-21)17-20(23(27)28-3)14-19-8-5-4-6-9-19/h4-11,15,18,20,26H,12-14,16-17H2,1-3H3/t18-,20?,24+/m0/s1
InChIKeyCWTYRVDJNWXVCS-MQPQSNSUSA-N
XLogP4.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
CID 91567241
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
CID 67690480
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489
[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
CID 10210102
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate?
The IUPAC name of methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate (CID 68777820) is methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate?
The canonical SMILES for methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate is COC(=O)C(Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.
What is the InChIKey of methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate?
The InChIKey is CWTYRVDJNWXVCS-MQPQSNSUSA-N. The full InChI is InChI=1S/C24H31NO3/c1-18-16-25(13-12-24(18,2)21-10-7-11-22(26)15-21)17-20(23(27)28-3)14-19-8-5-4-6-9-19/h4-11,15,18,20,26H,12-14,16-17H2,1-3H3/t18-,20?,24+/m0/s1.
What are the key properties of methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate?
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate has a molecular weight of 381.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate is sourced from PubChem (CID 68777820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).