tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C63H81N5O12 — CID 158721728

IUPACtert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESC.COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1.COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2COc2ccc3c(c2)C(=O)NC3)cc1.COc1ccc([C@@H]2CNC[C@@H]2COc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C25H30N2O5.C20H22N2O3.C17H25NO4.CH4/c1-25(2,3)32-24(29)27-13-18(22(14-27)16-5-8-19(30-4)9-6-16)15-31-20-10-7-17-12-26-23(28)21(17)11-20;1-24-16-5-2-13(3-6-16)19-11-21-9-15(19)12-25-17-7-4-14-10-22-20(23)18(14)8-17;1-17(2,3)22-16(20)18-9-13(11-19)15(10-18)12-5-7-14(21-4)8-6-12;/h5-11,18,22H,12-15H2,1-4H3,(H,26,28);2-8,15,19,21H,9-12H2,1H3,(H,22,23);5-8,13,15,19H,9-11H2,1-4H3;1H4/t18-,22+;15-,19+;13-,15+;/m111./s1
InChIKeyIJZOQMHDXYCBMZ-QZGRHCGNSA-N
MW1100.36 g/mol
LogP9.56
Rot. Bonds13

About tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 158721728) has the molecular formula C63H81N5O12 and a molecular weight of 1100.36 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID158721728
Molecular FormulaC63H81N5O12
Molecular Weight1100.36 g/mol
Exact Mass1099.59
IUPAC Nametert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESC.COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1.COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2COc2ccc3c(c2)C(=O)NC3)cc1.COc1ccc([C@@H]2CNC[C@@H]2COc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C25H30N2O5.C20H22N2O3.C17H25NO4.CH4/c1-25(2,3)32-24(29)27-13-18(22(14-27)16-5-8-19(30-4)9-6-16)15-31-20-10-7-17-12-26-23(28)21(17)11-20;1-24-16-5-2-13(3-6-16)19-11-21-9-15(19)12-25-17-7-4-14-10-22-20(23)18(14)8-17;1-17(2,3)22-16(20)18-9-13(11-19)15(10-18)12-5-7-14(21-4)8-6-12;/h5-11,18,22H,12-15H2,1-4H3,(H,26,28);2-8,15,19,21H,9-12H2,1H3,(H,22,23);5-8,13,15,19H,9-11H2,1-4H3;1H4/t18-,22+;15-,19+;13-,15+;/m111./s1
InChIKeyIJZOQMHDXYCBMZ-QZGRHCGNSA-N
XLogP9.56
TPSA195.69 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.36
LogP ≤ 59.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(1R,6S)-4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one
CID 157984040
tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane
CID 161331659
3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane
CID 167551028
6-(2,5-dioxopyrrol-1-yl)-N-[6-[6-[5-[4-[2-[4-[2-[1-[6-[1-[6-[1-[6-[6-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,2,4-trimethylhexyl]amino]-6-oxohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]hexanoylamino]-3,5,5-trimethylhexyl]hexanamide
CID 58288585
4-[2-[6-[5-[2-[6-[5-[3-Carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
CID 90182697
5-[2-[6-[5-[2-[6-[5-[4-(1-Hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
CID 118545023
3-(4-Methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 135307047
3-(4-Hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 135307060
Tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 135307061
3-[4-[2-(2,5-Dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 135307107
tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 146837704
tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 148582001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 158721728) is tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is C.COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1.COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2COc2ccc3c(c2)C(=O)NC3)cc1.COc1ccc([C@@H]2CNC[C@@H]2COc2ccc3c(c2)C(=O)NC3)cc1.
What is the InChIKey of tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is IJZOQMHDXYCBMZ-QZGRHCGNSA-N. The full InChI is InChI=1S/C25H30N2O5.C20H22N2O3.C17H25NO4.CH4/c1-25(2,3)32-24(29)27-13-18(22(14-27)16-5-8-19(30-4)9-6-16)15-31-20-10-7-17-12-26-23(28)21(17)11-20;1-24-16-5-2-13(3-6-16)19-11-21-9-15(19)12-25-17-7-4-14-10-22-20(23)18(14)8-17;1-17(2,3)22-16(20)18-9-13(11-19)15(10-18)12-5-7-14(21-4)8-6-12;/h5-11,18,22H,12-15H2,1-4H3,(H,26,28);2-8,15,19,21H,9-12H2,1H3,(H,22,23);5-8,13,15,19H,9-11H2,1-4H3;1H4/t18-,22+;15-,19+;13-,15+;/m111./s1.
What are the key properties of tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 1100.36 g/mol, XLogP of 9.56, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 158721728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).