tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate

C24H28BrN3O4 — CID 169177321

About tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate

tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate (PubChem CID 169177321) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
• PubChem CID: 169177321
• Molecular Formula: C24H28BrN3O4
• Molecular Weight: 502.41 g/mol
• Exact Mass: 501.13
• IUPAC Name: tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOC[C@@H]1CCCN1c1cc(-c2cnco2)c2ccc(Br)cc2n1
• InChI: InChI=1S/C24H28BrN3O4/c1-24(2,3)32-23(29)8-10-30-14-17-5-4-9-28(17)22-12-19(21-13-26-15-31-21)18-7-6-16(25)11-20(18)27-22/h6-7,11-13,15,17H,4-5,8-10,14H2,1-3H3/t17-/m0/s1
• InChIKey: YWASEJQAZSLMQN-KRWDZBQOSA-N
• XLogP: 5.37
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?

The IUPAC name of tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate (CID 169177321) is tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?

The canonical SMILES for tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate is CC(C)(C)OC(=O)CCOC[C@@H]1CCCN1c1cc(-c2cnco2)c2ccc(Br)cc2n1.

What is the InChIKey of tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?

The InChIKey is YWASEJQAZSLMQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-24(2,3)32-23(29)8-10-30-14-17-5-4-9-28(17)22-12-19(21-13-26-15-31-21)18-7-6-16(25)11-20(18)27-22/h6-7,11-13,15,17H,4-5,8-10,14H2,1-3H3/t17-/m0/s1.

What are the key properties of tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?

tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate has a molecular weight of 502.41 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate is sourced from PubChem (CID 169177321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).