tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate

C32H40Cl2N4O2 — CID 71083790

About tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate (PubChem CID 71083790) has the molecular formula C32H40Cl2N4O2 and a molecular weight of 583.60 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate
• PubChem CID: 71083790
• Molecular Formula: C32H40Cl2N4O2
• Molecular Weight: 583.60 g/mol
• Exact Mass: 582.25
• IUPAC Name: tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate
• SMILES: Cc1nc2ccccc2n1C1CC2CC[C@@H](C1)N2CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C32H40Cl2N4O2/c1-21-35-28-7-5-6-8-29(28)38(21)25-18-23-10-11-24(19-25)37(23)16-14-32(22-9-12-26(33)27(34)17-22)13-15-36(20-32)30(39)40-31(2,3)4/h5-9,12,17,23-25H,10-11,13-16,18-20H2,1-4H3/t23-,24?,25?,32?/m0/s1
• InChIKey: ICSKIEUWVASLGU-OZFDYTTISA-N
• XLogP: 7.79
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate (CID 71083790) is tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate is Cc1nc2ccccc2n1C1CC2CC[C@@H](C1)N2CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate?

The InChIKey is ICSKIEUWVASLGU-OZFDYTTISA-N. The full InChI is InChI=1S/C32H40Cl2N4O2/c1-21-35-28-7-5-6-8-29(28)38(21)25-18-23-10-11-24(19-25)37(23)16-14-32(22-9-12-26(33)27(34)17-22)13-15-36(20-32)30(39)40-31(2,3)4/h5-9,12,17,23-25H,10-11,13-16,18-20H2,1-4H3/t23-,24?,25?,32?/m0/s1.

What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate?

tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 583.60 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71083790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).