tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid

C82H90N6O11 — CID 159591355

IUPACtert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Cc1cccc(Oc2cccc(N)c2)c1.Cc1cccc(Oc2cccc(NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)c2)c1.Cc1cccc(Oc2cccc(NC(=O)[C@@H]3CNC[C@H]3c3ccccc3)c2)c1
InChIInChI=1S/C29H32N2O4.C24H24N2O2.C16H21NO4.C13H13NO/c1-20-10-8-14-23(16-20)34-24-15-9-13-22(17-24)30-27(32)26-19-31(28(33)35-29(2,3)4)18-25(26)21-11-6-5-7-12-21;1-17-7-5-11-20(13-17)28-21-12-6-10-19(14-21)26-24(27)23-16-25-15-22(23)18-8-3-2-4-9-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;1-10-4-2-6-12(8-10)15-13-7-3-5-11(14)9-13/h5-17,25-26H,18-19H2,1-4H3,(H,30,32);2-14,22-23,25H,15-16H2,1H3,(H,26,27);4-8,12-13H,9-10H2,1-3H3,(H,18,19);2-9H,14H2,1H3/t25-,26+;22-,23+;12-,13+;/m000./s1
InChIKeyMKGYOZIAUBPFGV-AXMLBJMDSA-N
MW1335.65 g/mol
LogP17.20
Rot. Bonds14

About tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid

tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 159591355) has the molecular formula C82H90N6O11 and a molecular weight of 1335.65 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID159591355
Molecular FormulaC82H90N6O11
Molecular Weight1335.65 g/mol
Exact Mass1334.67
IUPAC Nametert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Cc1cccc(Oc2cccc(N)c2)c1.Cc1cccc(Oc2cccc(NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)c2)c1.Cc1cccc(Oc2cccc(NC(=O)[C@@H]3CNC[C@H]3c3ccccc3)c2)c1
InChIInChI=1S/C29H32N2O4.C24H24N2O2.C16H21NO4.C13H13NO/c1-20-10-8-14-23(16-20)34-24-15-9-13-22(17-24)30-27(32)26-19-31(28(33)35-29(2,3)4)18-25(26)21-11-6-5-7-12-21;1-17-7-5-11-20(13-17)28-21-12-6-10-19(14-21)26-24(27)23-16-25-15-22(23)18-8-3-2-4-9-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;1-10-4-2-6-12(8-10)15-13-7-3-5-11(14)9-13/h5-17,25-26H,18-19H2,1-4H3,(H,30,32);2-14,22-23,25H,15-16H2,1H3,(H,26,27);4-8,12-13H,9-10H2,1-3H3,(H,18,19);2-9H,14H2,1H3/t25-,26+;22-,23+;12-,13+;/m000./s1
InChIKeyMKGYOZIAUBPFGV-AXMLBJMDSA-N
XLogP17.20
TPSA220.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.65
LogP ≤ 517.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839293
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine
CID 159741113
tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839305
(3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline
CID 159005931
4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide
CID 166790595
tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
CID 162470981
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839424
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
(3R,4S)-4-(3-iodophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 46839584
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 159591355) is tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Cc1cccc(Oc2cccc(N)c2)c1.Cc1cccc(Oc2cccc(NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)c2)c1.Cc1cccc(Oc2cccc(NC(=O)[C@@H]3CNC[C@H]3c3ccccc3)c2)c1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is MKGYOZIAUBPFGV-AXMLBJMDSA-N. The full InChI is InChI=1S/C29H32N2O4.C24H24N2O2.C16H21NO4.C13H13NO/c1-20-10-8-14-23(16-20)34-24-15-9-13-22(17-24)30-27(32)26-19-31(28(33)35-29(2,3)4)18-25(26)21-11-6-5-7-12-21;1-17-7-5-11-20(13-17)28-21-12-6-10-19(14-21)26-24(27)23-16-25-15-22(23)18-8-3-2-4-9-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;1-10-4-2-6-12(8-10)15-13-7-3-5-11(14)9-13/h5-17,25-26H,18-19H2,1-4H3,(H,30,32);2-14,22-23,25H,15-16H2,1H3,(H,26,27);4-8,12-13H,9-10H2,1-3H3,(H,18,19);2-9H,14H2,1H3/t25-,26+;22-,23+;12-,13+;/m000./s1.
What are the key properties of tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?
tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 1335.65 g/mol, XLogP of 17.20, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159591355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).