tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate

C22H23F2N3O3 — CID 90739985

About tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate (PubChem CID 90739985) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate
• PubChem CID: 90739985
• Molecular Formula: C22H23F2N3O3
• Molecular Weight: 415.44 g/mol
• Exact Mass: 415.17
• IUPAC Name: tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate
• SMILES: Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)NC(=O)OC(C)(C)C)c(F)c2)n1
• InChI: InChI=1S/C22H23F2N3O3/c1-12(25-21(28)29-22(3,4)5)15-10-9-14(11-18(15)24)16-7-6-8-17(23)19(16)20-26-13(2)27-30-20/h6-12H,1-5H3,(H,25,28)/t12-/m1/s1
• InChIKey: VWOKDXCGTNRITO-GFCCVEGCSA-N
• XLogP: 5.58
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.44
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate (CID 90739985) is tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate is Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)NC(=O)OC(C)(C)C)c(F)c2)n1.

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

The InChIKey is VWOKDXCGTNRITO-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-12(25-21(28)29-22(3,4)5)15-10-9-14(11-18(15)24)16-7-6-8-17(23)19(16)20-26-13(2)27-30-20/h6-12H,1-5H3,(H,25,28)/t12-/m1/s1.

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

tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate has a molecular weight of 415.44 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 90739985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).