tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline

C76H99N9O8 — CID 161165830

About tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline

tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline (PubChem CID 161165830) has the molecular formula C76H99N9O8 and a molecular weight of 1266.68 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
• PubChem CID: 161165830
• Molecular Formula: C76H99N9O8
• Molecular Weight: 1266.68 g/mol
• Exact Mass: 1265.76
• IUPAC Name: tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cccnc3)c2)[C@H](C2CCCCC2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](C2CCCCC2)C1.Nc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CNC[C@H]1C1CCCCC1
• InChI: InChI=1S/C27H35N3O3.C22H27N3O.C16H27NO4.C11H10N2/c1-27(2,3)33-26(32)30-17-23(19-9-5-4-6-10-19)24(18-30)25(31)29-22-13-7-11-20(15-22)21-12-8-14-28-16-21;26-22(21-15-24-14-20(21)16-6-2-1-3-7-16)25-19-10-4-8-17(12-19)18-9-5-11-23-13-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h7-8,11-16,19,23-24H,4-6,9-10,17-18H2,1-3H3,(H,29,31);4-5,8-13,16,20-21,24H,1-3,6-7,14-15H2,(H,25,26);11-13H,4-10H2,1-3H3,(H,18,19);1-8H,12H2/t23-,24+;20-,21+;12-,13+;/m000./s1
• InChIKey: UQNHLJITOMBGOT-BNDGMYEFSA-N
• XLogP: 15.32
• TPSA: 231.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.68
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline?

The IUPAC name of tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline (CID 161165830) is tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline.

What is the SMILES notation for tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline?

The canonical SMILES for tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline is CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cccnc3)c2)[C@H](C2CCCCC2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](C2CCCCC2)C1.Nc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CNC[C@H]1C1CCCCC1.

What is the InChIKey of tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline?

The InChIKey is UQNHLJITOMBGOT-BNDGMYEFSA-N. The full InChI is InChI=1S/C27H35N3O3.C22H27N3O.C16H27NO4.C11H10N2/c1-27(2,3)33-26(32)30-17-23(19-9-5-4-6-10-19)24(18-30)25(31)29-22-13-7-11-20(15-22)21-12-8-14-28-16-21;26-22(21-15-24-14-20(21)16-6-2-1-3-7-16)25-19-10-4-8-17(12-19)18-9-5-11-23-13-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h7-8,11-16,19,23-24H,4-6,9-10,17-18H2,1-3H3,(H,29,31);4-5,8-13,16,20-21,24H,1-3,6-7,14-15H2,(H,25,26);11-13H,4-10H2,1-3H3,(H,18,19);1-8H,12H2/t23-,24+;20-,21+;12-,13+;/m000./s1.

What are the key properties of tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline?

tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline has a molecular weight of 1266.68 g/mol, XLogP of 15.32, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline is sourced from PubChem (CID 161165830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).