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

C68H100ClN5O11 — CID 157417635

IUPACtert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
SMILESC.C.C.C.C.CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(OC)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.Cl
InChIInChI=1S/C25H30N2O5.C20H22N2O3.C18H27NO3.5CH4.ClH/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;1-6-13-11-19(17(20)22-18(2,3)4)12-16(13)14-7-9-15(21-5)10-8-14;;;;;;/h5-11,18,22H,12-15H2,1-4H3,(H,26,28);2-8,15,19,21H,9-12H2,1H3,(H,22,23);7-10,13,16H,6,11-12H2,1-5H3;5*1H4;1H/t18-,22-;15-,19-;13-,16-;;;;;;/m001....../s1
InChIKeyPPIYYWFUPLMMJO-WEMUALEPSA-N
MW1199.02 g/mol
LogP13.95
Rot. Bonds13

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

tert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride (PubChem CID 157417635) has the molecular formula C68H100ClN5O11 and a molecular weight of 1199.02 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
PubChem CID157417635
Molecular FormulaC68H100ClN5O11
Molecular Weight1199.02 g/mol
Exact Mass1197.71
IUPAC Nametert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
SMILESC.C.C.C.C.CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(OC)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.Cl
InChIInChI=1S/C25H30N2O5.C20H22N2O3.C18H27NO3.5CH4.ClH/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;1-6-13-11-19(17(20)22-18(2,3)4)12-16(13)14-7-9-15(21-5)10-8-14;;;;;;/h5-11,18,22H,12-15H2,1-4H3,(H,26,28);2-8,15,19,21H,9-12H2,1H3,(H,22,23);7-10,13,16H,6,11-12H2,1-5H3;5*1H4;1H/t18-,22-;15-,19-;13-,16-;;;;;;/m001....../s1
InChIKeyPPIYYWFUPLMMJO-WEMUALEPSA-N
XLogP13.95
TPSA175.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.02
LogP ≤ 513.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

tert-butyl (3S,4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate
CID 130263924
Tert-butyl 4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate
CID 140319339
tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate
CID 145270498
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
methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate
CID 159877178
Bis(1,2,3,4,5,6-hexamethylbenzene);2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-5-[2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate);2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,3-xylene)
CID 161269545
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
benzyl N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]carbamate;benzyl N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;(E)-N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-phenylprop-2-en-1-amine;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-2-methyl-3-phenylprop-2-enyl]-3,4-bis(2,2,2-trifluoroethoxy)benzamide;[(2S)-1-cyclohexylpyrrolidin-2-yl]methanamine;(E)-N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2-methyl-3-phenylprop-2-en-1-amine
CID 162061947
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
5-[4-[2-[4-(2-Cyclohexyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[5-[1,3-dioxo-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindol-2-yl]-4-methylpentyl]isoindole-1,3-dione
CID 57572950
2-[6-(2,5-Dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58288584
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride?
The IUPAC name of tert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride (CID 157417635) is tert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride.
What is the SMILES notation for tert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride?
The canonical SMILES for tert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride is C.C.C.C.C.CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(OC)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.Cl.
What is the InChIKey of tert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride?
The InChIKey is PPIYYWFUPLMMJO-WEMUALEPSA-N. The full InChI is InChI=1S/C25H30N2O5.C20H22N2O3.C18H27NO3.5CH4.ClH/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;1-6-13-11-19(17(20)22-18(2,3)4)12-16(13)14-7-9-15(21-5)10-8-14;;;;;;/h5-11,18,22H,12-15H2,1-4H3,(H,26,28);2-8,15,19,21H,9-12H2,1H3,(H,22,23);7-10,13,16H,6,11-12H2,1-5H3;5*1H4;1H/t18-,22-;15-,19-;13-,16-;;;;;;/m001....../s1.
What are the key properties of tert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride?
tert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride has a molecular weight of 1199.02 g/mol, XLogP of 13.95, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride is sourced from PubChem (CID 157417635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).