[(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid

C150H196F7N17O23S — CID 162097446

About [(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid

[(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 162097446) has the molecular formula C150H196F7N17O23S and a molecular weight of 2771.37 g/mol. Its IUPAC name is [(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

• Compound Name: [(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid
• PubChem CID: 162097446
• Molecular Formula: C150H196F7N17O23S
• Molecular Weight: 2771.37 g/mol
• Exact Mass: 2769.44
• IUPAC Name: [(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1.CC(C)(C)OC(=O)N[C@H]1CCNC1.CC[C@H]1CCN(C(=O)c2ccccc2)C1.CN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)c2ccccc2)C1.CN(C1CN(C(=O)OC(C)(C)C)C1)[C@H]1CCN(C(=O)c2ccccc2)C1.CN(C1CN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)C1)[C@H]1CCN(C(=O)c2ccccc2)C1.CN(C1CNC1)[C@H]1CCN(C(=O)c2ccccc2)C1.CO.O=C(O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.O=C(O)c1ccccc1.S.[2H]CF
• InChI: InChI=1S/C29H28F3N3O2.C20H29N3O3.C17H24N2O3.C16H22N2O3.C15H21N3O.C14H9F3O2.C13H17NO.C9H18N2O2.C8H13NO3.C7H6O2.CH3F.CH4O.H2S/c1-33(25-14-15-34(17-25)27(36)21-6-3-2-4-7-21)26-18-35(19-26)28(37)22-12-10-20(11-13-22)23-8-5-9-24(16-23)29(30,31)32;1-20(2,3)26-19(25)23-13-17(14-23)21(4)16-10-11-22(12-16)18(24)15-8-6-5-7-9-15;1-17(2,3)22-16(21)18(4)14-10-11-19(12-14)15(20)13-8-6-5-7-9-13;1-16(2,3)21-15(20)17-13-9-10-18(11-13)14(19)12-7-5-4-6-8-12;1-17(14-9-16-10-14)13-7-8-18(11-13)15(19)12-5-3-2-4-6-12;15-14(16,17)12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(18)19;1-2-11-8-9-14(10-11)13(15)12-6-4-3-5-7-12;1-9(2,3)13-8(12)11-7-4-5-10-6-7;1-8(2,3)12-7(11)9-4-6(10)5-9;8-7(9)6-4-2-1-3-5-6;2*1-2;/h2-13,16,25-26H,14-15,17-19H2,1H3;5-9,16-17H,10-14H2,1-4H3;5-9,14H,10-12H2,1-4H3;4-8,13H,9-11H2,1-3H3,(H,17,20);2-6,13-14,16H,7-11H2,1H3;1-8H,(H,18,19);3-7,11H,2,8-10H2,1H3;7,10H,4-6H2,1-3H3,(H,11,12);4-5H2,1-3H3;1-5H,(H,8,9);1H3;2H,1H3;1H2/t25-;16-;14-;2*13-;;11-;7-;;;;;/m00000.00...../s1/i;;;;;;;;;;1D
• InChIKey: ZELAPLMKBKKHOY-IRGNKZRKSA-N
• XLogP: 23.49
• TPSA: 453.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2771.37
LogP ≤ 5	23.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid?

The IUPAC name of [(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid (CID 162097446) is [(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid.

What is the SMILES notation for [(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid?

The canonical SMILES for [(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid is CC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1.CC(C)(C)OC(=O)N[C@H]1CCNC1.CC[C@H]1CCN(C(=O)c2ccccc2)C1.CN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)c2ccccc2)C1.CN(C1CN(C(=O)OC(C)(C)C)C1)[C@H]1CCN(C(=O)c2ccccc2)C1.CN(C1CN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)C1)[C@H]1CCN(C(=O)c2ccccc2)C1.CN(C1CNC1)[C@H]1CCN(C(=O)c2ccccc2)C1.CO.O=C(O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.O=C(O)c1ccccc1.S.[2H]CF.

What is the InChIKey of [(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid?

The InChIKey is ZELAPLMKBKKHOY-IRGNKZRKSA-N. The full InChI is InChI=1S/C29H28F3N3O2.C20H29N3O3.C17H24N2O3.C16H22N2O3.C15H21N3O.C14H9F3O2.C13H17NO.C9H18N2O2.C8H13NO3.C7H6O2.CH3F.CH4O.H2S/c1-33(25-14-15-34(17-25)27(36)21-6-3-2-4-7-21)26-18-35(19-26)28(37)22-12-10-20(11-13-22)23-8-5-9-24(16-23)29(30,31)32;1-20(2,3)26-19(25)23-13-17(14-23)21(4)16-10-11-22(12-16)18(24)15-8-6-5-7-9-15;1-17(2,3)22-16(21)18(4)14-10-11-19(12-14)15(20)13-8-6-5-7-9-13;1-16(2,3)21-15(20)17-13-9-10-18(11-13)14(19)12-7-5-4-6-8-12;1-17(14-9-16-10-14)13-7-8-18(11-13)15(19)12-5-3-2-4-6-12;15-14(16,17)12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(18)19;1-2-11-8-9-14(10-11)13(15)12-6-4-3-5-7-12;1-9(2,3)13-8(12)11-7-4-5-10-6-7;1-8(2,3)12-7(11)9-4-6(10)5-9;8-7(9)6-4-2-1-3-5-6;2*1-2;/h2-13,16,25-26H,14-15,17-19H2,1H3;5-9,16-17H,10-14H2,1-4H3;5-9,14H,10-12H2,1-4H3;4-8,13H,9-11H2,1-3H3,(H,17,20);2-6,13-14,16H,7-11H2,1H3;1-8H,(H,18,19);3-7,11H,2,8-10H2,1H3;7,10H,4-6H2,1-3H3,(H,11,12);4-5H2,1-3H3;1-5H,(H,8,9);1H3;2H,1H3;1H2/t25-;16-;14-;2*13-;;11-;7-;;;;;/m00000.00...../s1/i;;;;;;;;;;1D;;.

What are the key properties of [(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid?

[(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 2771.37 g/mol, XLogP of 23.49, 21 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 162097446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).