tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C24H32BrN3O4 — CID 122427895

About tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 122427895) has the molecular formula C24H32BrN3O4 and a molecular weight of 506.44 g/mol. Its IUPAC name is tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 122427895
• Molecular Formula: C24H32BrN3O4
• Molecular Weight: 506.44 g/mol
• Exact Mass: 505.16
• IUPAC Name: tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CC(C1)CN(C(=O)[C@@H]1CCC(=O)N1Cc1ccccc1Br)C2
• InChI: InChI=1S/C24H32BrN3O4/c1-24(2,3)32-23(31)27-13-16-10-17(14-27)12-26(11-16)22(30)20-8-9-21(29)28(20)15-18-6-4-5-7-19(18)25/h4-7,16-17,20H,8-15H2,1-3H3/t16?,17?,20-/m0/s1
• InChIKey: LVICOPSPVQXRJO-UHYCVJNDSA-N
• XLogP: 3.66
• TPSA: 70.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 122427895) is tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(C1)CN(C(=O)[C@@H]1CCC(=O)N1Cc1ccccc1Br)C2.

What is the InChIKey of tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is LVICOPSPVQXRJO-UHYCVJNDSA-N. The full InChI is InChI=1S/C24H32BrN3O4/c1-24(2,3)32-23(31)27-13-16-10-17(14-27)12-26(11-16)22(30)20-8-9-21(29)28(20)15-18-6-4-5-7-19(18)25/h4-7,16-17,20H,8-15H2,1-3H3/t16?,17?,20-/m0/s1.

What are the key properties of tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?

tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 506.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 122427895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).