tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate

C18H24FN3O4 — CID 167519268

About tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate

tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate (PubChem CID 167519268) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate
• PubChem CID: 167519268
• Molecular Formula: C18H24FN3O4
• Molecular Weight: 365.41 g/mol
• Exact Mass: 365.18
• IUPAC Name: tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate
• SMILES: Cc1ccc(F)c(C(C)[C@H](NC(=O)OC(C)(C)C)c2n[nH]c(=O)o2)c1C
• InChI: InChI=1S/C18H24FN3O4/c1-9-7-8-12(19)13(10(9)2)11(3)14(15-21-22-17(24)25-15)20-16(23)26-18(4,5)6/h7-8,11,14H,1-6H3,(H,20,23)(H,22,24)/t11?,14-/m0/s1
• InChIKey: XCDIMOORHFEMLN-IAXJKZSUSA-N
• XLogP: 3.49
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.41
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate (CID 167519268) is tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate is Cc1ccc(F)c(C(C)[C@H](NC(=O)OC(C)(C)C)c2n[nH]c(=O)o2)c1C.

What is the InChIKey of tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate?

The InChIKey is XCDIMOORHFEMLN-IAXJKZSUSA-N. The full InChI is InChI=1S/C18H24FN3O4/c1-9-7-8-12(19)13(10(9)2)11(3)14(15-21-22-17(24)25-15)20-16(23)26-18(4,5)6/h7-8,11,14H,1-6H3,(H,20,23)(H,22,24)/t11?,14-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate?

tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate has a molecular weight of 365.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate is sourced from PubChem (CID 167519268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).