[(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride

C139H177ClF3N13O21 — CID 160510353

About [(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride

[(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 160510353) has the molecular formula C139H177ClF3N13O21 and a molecular weight of 2458.46 g/mol. Its IUPAC name is [(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride
• PubChem CID: 160510353
• Molecular Formula: C139H177ClF3N13O21
• Molecular Weight: 2458.46 g/mol
• Exact Mass: 2456.28
• IUPAC Name: [(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(C[C@H]2CCN(C(=O)OCc3ccccc3)C2)C1.CC(C)(C)OC(=O)N1CC(C[C@H]2CCN(C(=O)c3ccccc3)C2)C1.CC(C)(C)OC(=O)N1CC(C[C@H]2CCNC2)C1.Cc1cccc(-c2ccc(C(=O)O)cc2)c1.Cl.N[C@H]1CCN(C(=O)OCc2ccccc2)C1.O=C(O)c1ccccc1.O=C(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)N1CC(C[C@H]2CCN(C(=O)c3ccccc3)C2)C1.O=C(c1ccccc1)N1CC[C@H](CC2CNC2)C1
• InChI: InChI=1S/C29H27F3N2O2.C21H30N2O4.C20H28N2O3.C15H20N2O.C14H12O2.C13H24N2O2.C12H16N2O2.C8H13NO3.C7H6O2.ClH/c30-29(31,32)26-8-4-7-25(16-26)22-9-11-24(12-10-22)28(36)34-18-21(19-34)15-20-13-14-33(17-20)27(35)23-5-2-1-3-6-23;1-21(2,3)27-20(25)23-13-18(14-23)11-17-9-10-22(12-17)19(24)26-15-16-7-5-4-6-8-16;1-20(2,3)25-19(24)22-13-16(14-22)11-15-9-10-21(12-15)18(23)17-7-5-4-6-8-17;18-15(14-4-2-1-3-5-14)17-7-6-12(11-17)8-13-9-16-10-13;1-10-3-2-4-13(9-10)11-5-7-12(8-6-11)14(15)16;1-13(2,3)17-12(16)15-8-11(9-15)6-10-4-5-14-7-10;13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10;1-8(2,3)12-7(11)9-4-6(10)5-9;8-7(9)6-4-2-1-3-5-6;/h1-12,16,20-21H,13-15,17-19H2;4-8,17-18H,9-15H2,1-3H3;4-8,15-16H,9-14H2,1-3H3;1-5,12-13,16H,6-11H2;2-9H,1H3,(H,15,16);10-11,14H,4-9H2,1-3H3;1-5,11H,6-9,13H2;4-5H2,1-3H3;1-5H,(H,8,9);1H/t20-;17-;15-;12-;;10-;11-;;;/m1111.10.../s1
• InChIKey: ZIBAXZMXTIANDF-CYHSTFBZSA-N
• XLogP: 24.24
• TPSA: 400.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2458.46
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride?

The IUPAC name of [(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride (CID 160510353) is [(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride.

What is the SMILES notation for [(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride?

The canonical SMILES for [(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride is CC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(C[C@H]2CCN(C(=O)OCc3ccccc3)C2)C1.CC(C)(C)OC(=O)N1CC(C[C@H]2CCN(C(=O)c3ccccc3)C2)C1.CC(C)(C)OC(=O)N1CC(C[C@H]2CCNC2)C1.Cc1cccc(-c2ccc(C(=O)O)cc2)c1.Cl.N[C@H]1CCN(C(=O)OCc2ccccc2)C1.O=C(O)c1ccccc1.O=C(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)N1CC(C[C@H]2CCN(C(=O)c3ccccc3)C2)C1.O=C(c1ccccc1)N1CC[C@H](CC2CNC2)C1.

What is the InChIKey of [(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride?

The InChIKey is ZIBAXZMXTIANDF-CYHSTFBZSA-N. The full InChI is InChI=1S/C29H27F3N2O2.C21H30N2O4.C20H28N2O3.C15H20N2O.C14H12O2.C13H24N2O2.C12H16N2O2.C8H13NO3.C7H6O2.ClH/c30-29(31,32)26-8-4-7-25(16-26)22-9-11-24(12-10-22)28(36)34-18-21(19-34)15-20-13-14-33(17-20)27(35)23-5-2-1-3-6-23;1-21(2,3)27-20(25)23-13-18(14-23)11-17-9-10-22(12-17)19(24)26-15-16-7-5-4-6-8-16;1-20(2,3)25-19(24)22-13-16(14-22)11-15-9-10-21(12-15)18(23)17-7-5-4-6-8-17;18-15(14-4-2-1-3-5-14)17-7-6-12(11-17)8-13-9-16-10-13;1-10-3-2-4-13(9-10)11-5-7-12(8-6-11)14(15)16;1-13(2,3)17-12(16)15-8-11(9-15)6-10-4-5-14-7-10;13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10;1-8(2,3)12-7(11)9-4-6(10)5-9;8-7(9)6-4-2-1-3-5-6;/h1-12,16,20-21H,13-15,17-19H2;4-8,17-18H,9-15H2,1-3H3;4-8,15-16H,9-14H2,1-3H3;1-5,12-13,16H,6-11H2;2-9H,1H3,(H,15,16);10-11,14H,4-9H2,1-3H3;1-5,11H,6-9,13H2;4-5H2,1-3H3;1-5H,(H,8,9);1H/t20-;17-;15-;12-;;10-;11-;;;/m1111.10.../s1.

What are the key properties of [(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride?

[(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 2458.46 g/mol, XLogP of 24.24, 22 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 160510353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).