tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate

C22H29FN4O5 — CID 146512462

IUPACtert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc(-c2nc(NC(=O)C(C)(C)C)no2)cc1
InChIInChI=1S/C22H29FN4O5/c1-21(2,3)18(28)26-19-25-17(32-27-19)15-7-9-16(10-8-15)30-13-14(11-23)12-24-20(29)31-22(4,5)6/h7-11H,12-13H2,1-6H3,(H,24,29)(H,26,27,28)/b14-11+
InChIKeyLICUAOFFGIPFDM-SDNWHVSQSA-N
MW448.50 g/mol
LogP4.48
Rot. Bonds7

About tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 146512462) has the molecular formula C22H29FN4O5 and a molecular weight of 448.50 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID146512462
Molecular FormulaC22H29FN4O5
Molecular Weight448.50 g/mol
Exact Mass448.21
IUPAC Nametert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc(-c2nc(NC(=O)C(C)(C)C)no2)cc1
InChIInChI=1S/C22H29FN4O5/c1-21(2,3)18(28)26-19-25-17(32-27-19)15-7-9-16(10-8-15)30-13-14(11-23)12-24-20(29)31-22(4,5)6/h7-11H,12-13H2,1-6H3,(H,24,29)(H,26,27,28)/b14-11+
InChIKeyLICUAOFFGIPFDM-SDNWHVSQSA-N
XLogP4.48
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate (CID 146512462) is tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc(-c2nc(NC(=O)C(C)(C)C)no2)cc1.
What is the InChIKey of tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is LICUAOFFGIPFDM-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H29FN4O5/c1-21(2,3)18(28)26-19-25-17(32-27-19)15-7-9-16(10-8-15)30-13-14(11-23)12-24-20(29)31-22(4,5)6/h7-11H,12-13H2,1-6H3,(H,24,29)(H,26,27,28)/b14-11+.
What are the key properties of tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 448.50 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 146512462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).