[(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate

C23H36NO6+ — CID 3012864

IUPAC[(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1[C@@H](O)[C@H](OC(=O)C(C)(C)C)[C@H](O)C[NH+]1Cc1ccccc1
InChIInChI=1S/C23H35NO6/c1-22(2,3)20(27)29-14-16-18(26)19(30-21(28)23(4,5)6)17(25)13-24(16)12-15-10-8-7-9-11-15/h7-11,16-19,25-26H,12-14H2,1-6H3/p+1/t16-,17-,18-,19-/m1/s1
InChIKeyZZUFSPPYTPVQCC-NCXUSEDFSA-O
MW422.54 g/mol
LogP0.72
Rot. Bonds5

About [(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 3012864) has the molecular formula C23H36NO6+ and a molecular weight of 422.54 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID3012864
Molecular FormulaC23H36NO6+
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name[(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1[C@@H](O)[C@H](OC(=O)C(C)(C)C)[C@H](O)C[NH+]1Cc1ccccc1
InChIInChI=1S/C23H35NO6/c1-22(2,3)20(27)29-14-16-18(26)19(30-21(28)23(4,5)6)17(25)13-24(16)12-15-10-8-7-9-11-15/h7-11,16-19,25-26H,12-14H2,1-6H3/p+1/t16-,17-,18-,19-/m1/s1
InChIKeyZZUFSPPYTPVQCC-NCXUSEDFSA-O
XLogP0.72
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71770444
(2R,3S,5S)-2-[(benzylamino)methyl]-6-methoxyoxane-3,4,5-triol
CID 72836876
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
CID 28962337
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 28962343
[(2R,3S,4S,5R,6R)-6-[[(R)-cyano(phenyl)methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 14841390
[(2R,3S,4S,5R,6R)-6-[[(S)-cyano(phenyl)methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 14841391
(2S,3S)-3-(benzylamino)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propane-1,2-diol
CID 44156679
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate
CID 102073006
[(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate
CID 102494430
(3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one
CID 134855416
[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134971941
(2R,3S,4R,5S,6S)-4-[(4-fluorophenyl)methylamino]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 11500417

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate (CID 3012864) is [(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1[C@@H](O)[C@H](OC(=O)C(C)(C)C)[C@H](O)C[NH+]1Cc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ZZUFSPPYTPVQCC-NCXUSEDFSA-O. The full InChI is InChI=1S/C23H35NO6/c1-22(2,3)20(27)29-14-16-18(26)19(30-21(28)23(4,5)6)17(25)13-24(16)12-15-10-8-7-9-11-15/h7-11,16-19,25-26H,12-14H2,1-6H3/p+1/t16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 422.54 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-1-ium-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 3012864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).