tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate

C30H29BrN4O3 — CID 154399062

About tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate (PubChem CID 154399062) has the molecular formula C30H29BrN4O3 and a molecular weight of 573.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate
• PubChem CID: 154399062
• Molecular Formula: C30H29BrN4O3
• Molecular Weight: 573.49 g/mol
• Exact Mass: 572.14
• IUPAC Name: tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@](C)(Cc1ccccc1)c1nnc(-c2cc(CBr)cc(-c3ccccc3C#N)c2)o1
• InChI: InChI=1S/C30H29BrN4O3/c1-29(2,3)38-28(36)33-30(4,17-20-10-6-5-7-11-20)27-35-34-26(37-27)24-15-21(18-31)14-23(16-24)25-13-9-8-12-22(25)19-32/h5-16H,17-18H2,1-4H3,(H,33,36)/t30-/m1/s1
• InChIKey: IKTYBVBEGVNVNV-SSEXGKCCSA-N
• XLogP: 7.15
• TPSA: 101.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.49
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate (CID 154399062) is tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@](C)(Cc1ccccc1)c1nnc(-c2cc(CBr)cc(-c3ccccc3C#N)c2)o1.

What is the InChIKey of tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate?

The InChIKey is IKTYBVBEGVNVNV-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H29BrN4O3/c1-29(2,3)38-28(36)33-30(4,17-20-10-6-5-7-11-20)27-35-34-26(37-27)24-15-21(18-31)14-23(16-24)25-13-9-8-12-22(25)19-32/h5-16H,17-18H2,1-4H3,(H,33,36)/t30-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate has a molecular weight of 573.49 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 154399062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).