tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C68H89N5O12 — CID 159617066

IUPACtert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc([C@@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1.COc1ccc([C@@H]2C[C@@H](C)NC[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1.COc1ccc([C@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1
InChIInChI=1S/C27H34N2O5.C22H26N2O3.C19H29NO4/c1-17-12-23(18-6-9-21(32-5)10-7-18)20(15-29(17)26(31)34-27(2,3)4)16-33-22-11-8-19-14-28-25(30)24(19)13-22;1-14-9-20(15-3-6-18(26-2)7-4-15)17(12-23-14)13-27-19-8-5-16-11-24-22(25)21(16)10-19;1-13-10-17(14-6-8-16(23-5)9-7-14)15(12-21)11-20(13)18(22)24-19(2,3)4/h6-11,13,17,20,23H,12,14-16H2,1-5H3,(H,28,30);3-8,10,14,17,20,23H,9,11-13H2,1-2H3,(H,24,25);6-9,13,15,17,21H,10-12H2,1-5H3/t17-,20+,23+;14-,17+,20+;13-,15-,17-/m111/s1
InChIKeyMNKJUWBIVXTAJZ-PDYJWFHDSA-N
MW1168.48 g/mol
LogP11.26
Rot. Bonds13

About tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 159617066) has the molecular formula C68H89N5O12 and a molecular weight of 1168.48 g/mol. Its IUPAC name is tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Nametert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID159617066
Molecular FormulaC68H89N5O12
Molecular Weight1168.48 g/mol
Exact Mass1167.65
IUPAC Nametert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc([C@@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1.COc1ccc([C@@H]2C[C@@H](C)NC[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1.COc1ccc([C@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1
InChIInChI=1S/C27H34N2O5.C22H26N2O3.C19H29NO4/c1-17-12-23(18-6-9-21(32-5)10-7-18)20(15-29(17)26(31)34-27(2,3)4)16-33-22-11-8-19-14-28-25(30)24(19)13-22;1-14-9-20(15-3-6-18(26-2)7-4-15)17(12-23-14)13-27-19-8-5-16-11-24-22(25)21(16)10-19;1-13-10-17(14-6-8-16(23-5)9-7-14)15(12-21)11-20(13)18(22)24-19(2,3)4/h6-11,13,17,20,23H,12,14-16H2,1-5H3,(H,28,30);3-8,10,14,17,20,23H,9,11-13H2,1-2H3,(H,24,25);6-9,13,15,17,21H,10-12H2,1-5H3/t17-,20+,23+;14-,17+,20+;13-,15-,17-/m111/s1
InChIKeyMNKJUWBIVXTAJZ-PDYJWFHDSA-N
XLogP11.26
TPSA195.69 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.48
LogP ≤ 511.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-[[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
CID 175906067
6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 126650188
tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate
CID 130264319
tert-butyl 5-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677407
6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 135308007
tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 153407395
6-[[4-(4-hydroxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 126650398
6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 167693715
6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 175703033
tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677350
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 159617066) is tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is COc1ccc([C@@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1.COc1ccc([C@@H]2C[C@@H](C)NC[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1.COc1ccc([C@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1.
What is the InChIKey of tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is MNKJUWBIVXTAJZ-PDYJWFHDSA-N. The full InChI is InChI=1S/C27H34N2O5.C22H26N2O3.C19H29NO4/c1-17-12-23(18-6-9-21(32-5)10-7-18)20(15-29(17)26(31)34-27(2,3)4)16-33-22-11-8-19-14-28-25(30)24(19)13-22;1-14-9-20(15-3-6-18(26-2)7-4-15)17(12-23-14)13-27-19-8-5-16-11-24-22(25)21(16)10-19;1-13-10-17(14-6-8-16(23-5)9-7-14)15(12-21)11-20(13)18(22)24-19(2,3)4/h6-11,13,17,20,23H,12,14-16H2,1-5H3,(H,28,30);3-8,10,14,17,20,23H,9,11-13H2,1-2H3,(H,24,25);6-9,13,15,17,21H,10-12H2,1-5H3/t17-,20+,23+;14-,17+,20+;13-,15-,17-/m111/s1.
What are the key properties of tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 1168.48 g/mol, XLogP of 11.26, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 159617066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).