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

C30H36N4O3 — CID 155425861

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

tert-butyl (2S)-2-[5-(6-amino-5-pyridin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 155425861) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(6-amino-5-pyridin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-(6-amino-5-pyridin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
• PubChem CID: 155425861
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: tert-butyl (2S)-2-[5-(6-amino-5-pyridin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3ccncc3)c2)ccc1C1CCOCC1
• InChI: InChI=1S/C30H36N4O3/c1-30(2,3)37-29(35)34-14-4-5-27(34)26-17-22(6-7-24(26)21-10-15-36-16-11-21)23-18-25(28(31)33-19-23)20-8-12-32-13-9-20/h6-9,12-13,17-19,21,27H,4-5,10-11,14-16H2,1-3H3,(H2,31,33)/t27-/m0/s1
• InChIKey: SMXZIPJMPLAVLU-MHZLTWQESA-N
• XLogP: 6.36
• TPSA: 90.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[5-(6-amino-5-pyridin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate (CID 155425861) is tert-butyl (2S)-2-[5-(6-amino-5-pyridin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[5-(6-amino-5-pyridin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3ccncc3)c2)ccc1C1CCOCC1.

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

The InChIKey is SMXZIPJMPLAVLU-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36N4O3/c1-30(2,3)37-29(35)34-14-4-5-27(34)26-17-22(6-7-24(26)21-10-15-36-16-11-21)23-18-25(28(31)33-19-23)20-8-12-32-13-9-20/h6-9,12-13,17-19,21,27H,4-5,10-11,14-16H2,1-3H3,(H2,31,33)/t27-/m0/s1.

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

tert-butyl (2S)-2-[5-(6-amino-5-pyridin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 500.64 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-(6-amino-5-pyridin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155425861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).