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

C85H121ClN6O17 — CID 162256886

IUPACtert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
SMILESC.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]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.Cl.O=C=O
InChIInChI=1S/C25H30N2O5.C20H22N2O3.C18H27NO3.C17H25NO4.CO2.4CH4.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;1-17(2,3)22-16(20)18-9-13(11-19)15(10-18)12-5-7-14(21-4)8-6-12;2-1-3;;;;;/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;5-8,13,15,19H,9-11H2,1-4H3;;4*1H4;1H/t18-,22+;15-,19+;13-,16+;13-,15+;;;;;;/m1101....../s1
InChIKeyQGYSVUMGSLZWFR-OWICVXTFSA-N
MW1534.38 g/mol
LogP15.37
Rot. Bonds16

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

tert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride (PubChem CID 162256886) has the molecular formula C85H121ClN6O17 and a molecular weight of 1534.38 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
PubChem CID162256886
Molecular FormulaC85H121ClN6O17
Molecular Weight1534.38 g/mol
Exact Mass1532.85
IUPAC Nametert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
SMILESC.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]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.Cl.O=C=O
InChIInChI=1S/C25H30N2O5.C20H22N2O3.C18H27NO3.C17H25NO4.CO2.4CH4.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;1-17(2,3)22-16(20)18-9-13(11-19)15(10-18)12-5-7-14(21-4)8-6-12;2-1-3;;;;;/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;5-8,13,15,19H,9-11H2,1-4H3;;4*1H4;1H/t18-,22+;15-,19+;13-,16+;13-,15+;;;;;;/m1101....../s1
InChIKeyQGYSVUMGSLZWFR-OWICVXTFSA-N
XLogP15.37
TPSA268.60 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001534.38
LogP ≤ 515.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride?
The IUPAC name of tert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride (CID 162256886) is tert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride.
What is the SMILES notation for tert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride?
The canonical SMILES for tert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride is 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]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.Cl.O=C=O.
What is the InChIKey of tert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride?
The InChIKey is QGYSVUMGSLZWFR-OWICVXTFSA-N. The full InChI is InChI=1S/C25H30N2O5.C20H22N2O3.C18H27NO3.C17H25NO4.CO2.4CH4.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;1-17(2,3)22-16(20)18-9-13(11-19)15(10-18)12-5-7-14(21-4)8-6-12;2-1-3;;;;;/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;5-8,13,15,19H,9-11H2,1-4H3;;4*1H4;1H/t18-,22+;15-,19+;13-,16+;13-,15+;;;;;;/m1101....../s1.
What are the key properties of tert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride?
tert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride has a molecular weight of 1534.38 g/mol, XLogP of 15.37, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;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;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride is sourced from PubChem (CID 162256886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).