(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate

C27H41ClN2O6 — CID 160755977

IUPAC(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate
SMILESCCOC(=O)C[NH3+].C[C@H]1C[NH+](C[C@H](Cc2ccccc2)C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1.O.[Cl-]
InChIInChI=1S/C23H29NO3.C4H9NO2.ClH.H2O/c1-17-15-24(12-11-23(17,2)20-9-6-10-21(25)14-20)16-19(22(26)27)13-18-7-4-3-5-8-18;1-2-7-4(6)3-5;;/h3-10,14,17,19,25H,11-13,15-16H2,1-2H3,(H,26,27);2-3,5H2,1H3;1H;1H2/t17-,19-,23+;;;/m0.../s1
InChIKeyGUVBLPWKNPMHJU-VWEFVJFRSA-N
MW525.09 g/mol
LogP-3.85
Rot. Bonds8

About (2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate

(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate (PubChem CID 160755977) has the molecular formula C27H41ClN2O6 and a molecular weight of 525.09 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate
PubChem CID160755977
Molecular FormulaC27H41ClN2O6
Molecular Weight525.09 g/mol
Exact Mass524.27
IUPAC Name(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate
SMILESCCOC(=O)C[NH3+].C[C@H]1C[NH+](C[C@H](Cc2ccccc2)C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1.O.[Cl-]
InChIInChI=1S/C23H29NO3.C4H9NO2.ClH.H2O/c1-17-15-24(12-11-23(17,2)20-9-6-10-21(25)14-20)16-19(22(26)27)13-18-7-4-3-5-8-18;1-2-7-4(6)3-5;;/h3-10,14,17,19,25H,11-13,15-16H2,1-2H3,(H,26,27);2-3,5H2,1H3;1H;1H2/t17-,19-,23+;;;/m0.../s1
InChIKeyGUVBLPWKNPMHJU-VWEFVJFRSA-N
XLogP-3.85
TPSA150.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.09
LogP ≤ 5-3.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate with MolForge

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Related Compounds

methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate
CID 140676121
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
ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10161241
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[2-oxo-2-(propylamino)ethyl]propanamide;hydrate;hydrochloride
CID 67690460
[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
CID 10210102
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
2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
CID 11168505
2-methylpropyl 2-[[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-phenylpropanoyl]amino]acetate
CID 10226885

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate?
The IUPAC name of (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) is (2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate.
What is the SMILES notation for (2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate?
The canonical SMILES for (2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate is CCOC(=O)C[NH3+].C[C@H]1C[NH+](C[C@H](Cc2ccccc2)C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1.O.[Cl-].
What is the InChIKey of (2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate?
The InChIKey is GUVBLPWKNPMHJU-VWEFVJFRSA-N. The full InChI is InChI=1S/C23H29NO3.C4H9NO2.ClH.H2O/c1-17-15-24(12-11-23(17,2)20-9-6-10-21(25)14-20)16-19(22(26)27)13-18-7-4-3-5-8-18;1-2-7-4(6)3-5;;/h3-10,14,17,19,25H,11-13,15-16H2,1-2H3,(H,26,27);2-3,5H2,1H3;1H;1H2/t17-,19-,23+;;;/m0.../s1.
What are the key properties of (2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate?
(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate has a molecular weight of 525.09 g/mol, XLogP of -3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate;(2-ethoxy-2-oxoethyl)azanium;chloride;hydrate is sourced from PubChem (CID 160755977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).