(5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one

C25H38BrFN2O3Si — CID 20788891

About (5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one

(5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one (PubChem CID 20788891) has the molecular formula C25H38BrFN2O3Si and a molecular weight of 541.58 g/mol. Its IUPAC name is (5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one
• PubChem CID: 20788891
• Molecular Formula: C25H38BrFN2O3Si
• Molecular Weight: 541.58 g/mol
• Exact Mass: 540.18
• IUPAC Name: (5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one
• SMILES: CC(C)[Si](OC[C@H]1CN(c2ccc(N3C[C@@H]4C(CBr)[C@@H]4C3)c(F)c2)C(=O)O1)(C(C)C)C(C)C
• InChI: InChI=1S/C25H38BrFN2O3Si/c1-15(2)33(16(3)4,17(5)6)31-14-19-11-29(25(30)32-19)18-7-8-24(23(27)9-18)28-12-21-20(10-26)22(21)13-28/h7-9,15-17,19-22H,10-14H2,1-6H3/t19-,20?,21-,22+/m1/s1
• InChIKey: NIEIRMBIVGKCDF-XCSKNGGISA-N
• XLogP: 6.42
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one (CID 20788891) is (5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one is CC(C)[Si](OC[C@H]1CN(c2ccc(N3C[C@@H]4C(CBr)[C@@H]4C3)c(F)c2)C(=O)O1)(C(C)C)C(C)C.

What is the InChIKey of (5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one?

The InChIKey is NIEIRMBIVGKCDF-XCSKNGGISA-N. The full InChI is InChI=1S/C25H38BrFN2O3Si/c1-15(2)33(16(3)4,17(5)6)31-14-19-11-29(25(30)32-19)18-7-8-24(23(27)9-18)28-12-21-20(10-26)22(21)13-28/h7-9,15-17,19-22H,10-14H2,1-6H3/t19-,20?,21-,22+/m1/s1.

What are the key properties of (5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one?

(5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one has a molecular weight of 541.58 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[4-[(1R,5S)-6-(bromomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 20788891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).