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

C24H32NO3+ — CID 140676121

IUPACmethyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate
SMILESCOC(=O)C(Cc1ccccc1)C[NH+]1CC[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/p+1/t18-,20?,24+/m0/s1
InChIKeyCWTYRVDJNWXVCS-MQPQSNSUSA-O
MW382.52 g/mol
LogP2.61
Rot. Bonds6

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

methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate (PubChem CID 140676121) has the molecular formula C24H32NO3+ and a molecular weight of 382.52 g/mol. Its IUPAC name is methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate
PubChem CID140676121
Molecular FormulaC24H32NO3+
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC Namemethyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate
SMILESCOC(=O)C(Cc1ccccc1)C[NH+]1CC[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/p+1/t18-,20?,24+/m0/s1
InChIKeyCWTYRVDJNWXVCS-MQPQSNSUSA-O
XLogP2.61
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate
CID 160755977
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
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
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
2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
CID 11168505
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10161241
2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[2-oxo-2-(propylamino)ethyl]propanamide;hydrate;hydrochloride
CID 67690460
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate?
The IUPAC name of methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate (CID 140676121) is methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate.
What is the SMILES notation for methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate?
The canonical SMILES for methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate is COC(=O)C(Cc1ccccc1)C[NH+]1CC[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-ium-1-yl]propanoate?
The InChIKey is CWTYRVDJNWXVCS-MQPQSNSUSA-O. 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/p+1/t18-,20?,24+/m0/s1.
What are the key properties of methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate?
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate has a molecular weight of 382.52 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-ium-1-yl]propanoate is sourced from PubChem (CID 140676121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).