tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide)

C138H180F10N12O18 — CID 161081016

About tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide)

tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide) (PubChem CID 161081016) has the molecular formula C138H180F10N12O18 and a molecular weight of 2485.00 g/mol. Its IUPAC name is tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide).

Molecular Properties

• Compound Name: tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide)
• PubChem CID: 161081016
• Molecular Formula: C138H180F10N12O18
• Molecular Weight: 2485.00 g/mol
• Exact Mass: 2483.34
• IUPAC Name: tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide)
• SMILES: C/C(=C\c1ccc(F)cc1F)CNC[C@H]1CCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@@H]1CN.COc1cc(OC)cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)CC2CCCN2)c1.COc1cc(OC)cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)CC2CCCN2)c1.COc1cc(OC)cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)CC2CCCN2C(=O)OC(C)(C)C)c1.COc1cc(OC)cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)CC2CCCN2CC2CCCCC2)c1
• InChI: InChI=1S/C31H40F2N2O3.C29H36F2N2O5.2C24H28F2N2O3.C20H28F2N2O2.C10H20N2O2/c1-22(14-24-11-12-26(32)17-30(24)33)19-35(31(36)25-15-28(37-2)18-29(16-25)38-3)21-27-10-7-13-34(27)20-23-8-5-4-6-9-23;1-19(12-20-9-10-22(30)15-26(20)31)17-32(27(34)21-13-24(36-5)16-25(14-21)37-6)18-23-8-7-11-33(23)28(35)38-29(2,3)4;2*1-16(9-17-6-7-19(25)12-23(17)26)14-28(15-20-5-4-8-27-20)24(29)18-10-21(30-2)13-22(11-18)31-3;1-14(10-15-7-8-16(21)11-18(15)22)12-23-13-17-6-5-9-24(17)19(25)26-20(2,3)4;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h11-12,14-18,23,27H,4-10,13,19-21H2,1-3H3;9-10,12-16,23H,7-8,11,17-18H2,1-6H3;2*6-7,9-13,20,27H,4-5,8,14-15H2,1-3H3;7-8,10-11,17,23H,5-6,9,12-13H2,1-4H3;8H,4-7,11H2,1-3H3/b22-14+;19-12+;2*16-9+;14-10+;/t;;;;17-;8-/m....11/s1
• InChIKey: UFXJAFMBNSGNEZ-RRTQPAIQSA-N
• XLogP: 26.76
• TPSA: 309.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2485.00
LogP ≤ 5	26.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide)?

The IUPAC name of tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide) (CID 161081016) is tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide).

What is the SMILES notation for tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide)?

The canonical SMILES for tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide) is C/C(=C\c1ccc(F)cc1F)CNC[C@H]1CCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@@H]1CN.COc1cc(OC)cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)CC2CCCN2)c1.COc1cc(OC)cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)CC2CCCN2)c1.COc1cc(OC)cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)CC2CCCN2C(=O)OC(C)(C)C)c1.COc1cc(OC)cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)CC2CCCN2CC2CCCCC2)c1.

What is the InChIKey of tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide)?

The InChIKey is UFXJAFMBNSGNEZ-RRTQPAIQSA-N. The full InChI is InChI=1S/C31H40F2N2O3.C29H36F2N2O5.2C24H28F2N2O3.C20H28F2N2O2.C10H20N2O2/c1-22(14-24-11-12-26(32)17-30(24)33)19-35(31(36)25-15-28(37-2)18-29(16-25)38-3)21-27-10-7-13-34(27)20-23-8-5-4-6-9-23;1-19(12-20-9-10-22(30)15-26(20)31)17-32(27(34)21-13-24(36-5)16-25(14-21)37-6)18-23-8-7-11-33(23)28(35)38-29(2,3)4;2*1-16(9-17-6-7-19(25)12-23(17)26)14-28(15-20-5-4-8-27-20)24(29)18-10-21(30-2)13-22(11-18)31-3;1-14(10-15-7-8-16(21)11-18(15)22)12-23-13-17-6-5-9-24(17)19(25)26-20(2,3)4;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h11-12,14-18,23,27H,4-10,13,19-21H2,1-3H3;9-10,12-16,23H,7-8,11,17-18H2,1-6H3;2*6-7,9-13,20,27H,4-5,8,14-15H2,1-3H3;7-8,10-11,17,23H,5-6,9,12-13H2,1-4H3;8H,4-7,11H2,1-3H3/b22-14+;19-12+;2*16-9+;14-10+;/t;;;;17-;8-/m....11/s1.

What are the key properties of tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide)?

tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide) has a molecular weight of 2485.00 g/mol, XLogP of 26.76, 40 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,5-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxybenzamide;bis(N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide) is sourced from PubChem (CID 161081016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).