tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine

C31H36BBrF2N4O4 — CID 161035372

About tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine

tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine (PubChem CID 161035372) has the molecular formula C31H36BBrF2N4O4 and a molecular weight of 657.37 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine
• PubChem CID: 161035372
• Molecular Formula: C31H36BBrF2N4O4
• Molecular Weight: 657.37 g/mol
• Exact Mass: 656.20
• IUPAC Name: tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine
• SMILES: C[C@H](N)c1cccc(-c2ccc(F)nc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.OB(O)c1ccc(F)nc1
• InChI: InChI=1S/C13H18BrNO2.C13H13FN2.C5H5BFNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-9(15)10-3-2-4-11(7-10)12-5-6-13(14)16-8-12;7-5-2-1-4(3-8-5)6(9)10/h5-9H,1-4H3,(H,15,16);2-9H,15H2,1H3;1-3,9-10H/t2*9-;/m00./s1
• InChIKey: UAEIYJXWULTDOX-NAWJVIAPSA-N
• XLogP: 5.84
• TPSA: 130.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.37
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine?

The IUPAC name of tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine (CID 161035372) is tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine.

What is the SMILES notation for tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine?

The canonical SMILES for tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine is C[C@H](N)c1cccc(-c2ccc(F)nc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.OB(O)c1ccc(F)nc1.

What is the InChIKey of tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine?

The InChIKey is UAEIYJXWULTDOX-NAWJVIAPSA-N. The full InChI is InChI=1S/C13H18BrNO2.C13H13FN2.C5H5BFNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-9(15)10-3-2-4-11(7-10)12-5-6-13(14)16-8-12;7-5-2-1-4(3-8-5)6(9)10/h5-9H,1-4H3,(H,15,16);2-9H,15H2,1H3;1-3,9-10H/t2*9-;/m00./s1.

What are the key properties of tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine?

tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine has a molecular weight of 657.37 g/mol, XLogP of 5.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine is sourced from PubChem (CID 161035372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).