tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate

C18H23ClFN3O5S — CID 663743

About tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate

tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate (PubChem CID 663743) has the molecular formula C18H23ClFN3O5S and a molecular weight of 447.92 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
• PubChem CID: 663743
• Molecular Formula: C18H23ClFN3O5S
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.10
• IUPAC Name: tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1
• InChI: InChI=1S/C18H23ClFN3O5S/c1-10(2)14(21-16(24)28-18(3,4)5)15-22-23-17(27-15)29(25,26)9-11-12(19)7-6-8-13(11)20/h6-8,10,14H,9H2,1-5H3,(H,21,24)/t14-/m0/s1
• InChIKey: CTZZUWAZSPNALO-AWEZNQCLSA-N
• XLogP: 4.06
• TPSA: 111.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate (CID 663743) is tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1.

What is the InChIKey of tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate?

The InChIKey is CTZZUWAZSPNALO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23ClFN3O5S/c1-10(2)14(21-16(24)28-18(3,4)5)15-22-23-17(27-15)29(25,26)9-11-12(19)7-6-8-13(11)20/h6-8,10,14H,9H2,1-5H3,(H,21,24)/t14-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate?

tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 447.92 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 663743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).