tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate

C25H32BrN3O3 — CID 164786537

About tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 164786537) has the molecular formula C25H32BrN3O3 and a molecular weight of 502.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
• PubChem CID: 164786537
• Molecular Formula: C25H32BrN3O3
• Molecular Weight: 502.45 g/mol
• Exact Mass: 501.16
• IUPAC Name: tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(Br)c2)ccc1C1CCOCC1
• InChI: InChI=1S/C25H32BrN3O3/c1-25(2,3)32-24(30)29-10-4-5-22(29)20-13-17(18-14-21(26)23(27)28-15-18)6-7-19(20)16-8-11-31-12-9-16/h6-7,13-16,22H,4-5,8-12H2,1-3H3,(H2,27,28)/t22-/m0/s1
• InChIKey: DJASDQZLVRORAU-QFIPXVFZSA-N
• XLogP: 6.06
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate (CID 164786537) is tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(Br)c2)ccc1C1CCOCC1.

What is the InChIKey of tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?

The InChIKey is DJASDQZLVRORAU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32BrN3O3/c1-25(2,3)32-24(30)29-10-4-5-22(29)20-13-17(18-14-21(26)23(27)28-15-18)6-7-19(20)16-8-11-31-12-9-16/h6-7,13-16,22H,4-5,8-12H2,1-3H3,(H2,27,28)/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 502.45 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164786537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).