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

C32H42N2O7 — CID 126677407

IUPACtert-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
SMILESCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C32H42N2O7/c1-20-27(19-39-24-14-11-22-18-34(28(35)26(22)17-24)30(37)41-32(5,6)7)25(21-9-12-23(38-8)13-10-21)15-16-33(20)29(36)40-31(2,3)4/h9-14,17,20,25,27H,15-16,18-19H2,1-8H3/t20-,25+,27-/m1/s1
InChIKeyDJSBXPZRPVLXTR-ZBKJKTKLSA-N
MW566.70 g/mol
LogP6.39
Rot. Bonds5

About 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

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 (PubChem CID 126677407) has the molecular formula C32H42N2O7 and a molecular weight of 566.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID126677407
Molecular FormulaC32H42N2O7
Molecular Weight566.70 g/mol
Exact Mass566.30
IUPAC Nametert-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
SMILESCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C32H42N2O7/c1-20-27(19-39-24-14-11-22-18-34(28(35)26(22)17-24)30(37)41-32(5,6)7)25(21-9-12-23(38-8)13-10-21)15-16-33(20)29(36)40-31(2,3)4/h9-14,17,20,25,27H,15-16,18-19H2,1-8H3/t20-,25+,27-/m1/s1
InChIKeyDJSBXPZRPVLXTR-ZBKJKTKLSA-N
XLogP6.39
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(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 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 152930293
tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate
CID 170266741
1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate
CID 138743570
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
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
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 (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 153407395
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of 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?
The InChIKey is DJSBXPZRPVLXTR-ZBKJKTKLSA-N. The full InChI is InChI=1S/C32H42N2O7/c1-20-27(19-39-24-14-11-22-18-34(28(35)26(22)17-24)30(37)41-32(5,6)7)25(21-9-12-23(38-8)13-10-21)15-16-33(20)29(36)40-31(2,3)4/h9-14,17,20,25,27H,15-16,18-19H2,1-8H3/t20-,25+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 566.70 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126677407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).