tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid

C105H122N10O12 — CID 158090009

About tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid (PubChem CID 158090009) has the molecular formula C105H122N10O12 and a molecular weight of 1716.19 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid
• PubChem CID: 158090009
• Molecular Formula: C105H122N10O12
• Molecular Weight: 1716.19 g/mol
• Exact Mass: 1714.92
• IUPAC Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(CC(=O)c2ccc(-c3ccccc3)cc2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCN(C#N)C1.CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCN(C(=O)OC(C)(C)C)C1.CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCNC1.O=C(O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C23H28N2O3.C23H27NO3.C19H19N3O.C18H20N2O.C13H10O2.C9H18N2O2/c1-23(2,3)28-22(27)25-15-14-20(16-25)24(4)21(26)19-12-10-18(11-13-19)17-8-6-5-7-9-17;1-23(2,3)27-22(26)24-14-13-17(16-24)15-21(25)20-11-9-19(10-12-20)18-7-5-4-6-8-18;1-21(18-11-12-22(13-18)14-20)19(23)17-9-7-16(8-10-17)15-5-3-2-4-6-15;1-20(17-11-12-19-13-17)18(21)16-9-7-15(8-10-16)14-5-3-2-4-6-14;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h5-13,20H,14-16H2,1-4H3;4-12,17H,13-16H2,1-3H3;2-10,18H,11-13H2,1H3;2-10,17,19H,11-13H2,1H3;1-9H,(H,14,15);7H,4-6,10H2,1-3H3/t;;;;;7-/m.....1/s1
• InChIKey: FNZGUOFEAFRYGV-OFLWLGQJSA-N
• XLogP: 19.39
• TPSA: 269.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.19
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid?

The IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid (CID 158090009) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid.

What is the SMILES notation for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid?

The canonical SMILES for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid is CC(C)(C)OC(=O)N1CCC(CC(=O)c2ccc(-c3ccccc3)cc2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCN(C#N)C1.CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCN(C(=O)OC(C)(C)C)C1.CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCNC1.O=C(O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid?

The InChIKey is FNZGUOFEAFRYGV-OFLWLGQJSA-N. The full InChI is InChI=1S/C23H28N2O3.C23H27NO3.C19H19N3O.C18H20N2O.C13H10O2.C9H18N2O2/c1-23(2,3)28-22(27)25-15-14-20(16-25)24(4)21(26)19-12-10-18(11-13-19)17-8-6-5-7-9-17;1-23(2,3)27-22(26)24-14-13-17(16-24)15-21(25)20-11-9-19(10-12-20)18-7-5-4-6-8-18;1-21(18-11-12-22(13-18)14-20)19(23)17-9-7-16(8-10-17)15-5-3-2-4-6-15;1-20(17-11-12-19-13-17)18(21)16-9-7-15(8-10-16)14-5-3-2-4-6-14;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h5-13,20H,14-16H2,1-4H3;4-12,17H,13-16H2,1-3H3;2-10,18H,11-13H2,1H3;2-10,17,19H,11-13H2,1H3;1-9H,(H,14,15);7H,4-6,10H2,1-3H3/t;;;;;7-/m.....1/s1.

What are the key properties of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid?

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid has a molecular weight of 1716.19 g/mol, XLogP of 19.39, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid is sourced from PubChem (CID 158090009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).