tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

C20H24FN5O3 — CID 67086534

IUPACtert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(C(=O)c3cccc(F)c3-n3nccn3)C2C1
InChIInChI=1S/C20H24FN5O3/c1-20(2,3)29-19(28)24-10-7-13-11-25(16(13)12-24)18(27)14-5-4-6-15(21)17(14)26-22-8-9-23-26/h4-6,8-9,13,16H,7,10-12H2,1-3H3
InChIKeyVDIYTKLZDDFJTI-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.49
Rot. Bonds2

About tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67086534) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
PubChem CID67086534
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Nametert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(C(=O)c3cccc(F)c3-n3nccn3)C2C1
InChIInChI=1S/C20H24FN5O3/c1-20(2,3)29-19(28)24-10-7-13-11-25(16(13)12-24)18(27)14-5-4-6-15(21)17(14)26-22-8-9-23-26/h4-6,8-9,13,16H,7,10-12H2,1-3H3
InChIKeyVDIYTKLZDDFJTI-UHFFFAOYSA-N
XLogP2.49
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (CID 67086534) is tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2CN(C(=O)c3cccc(F)c3-n3nccn3)C2C1.
What is the InChIKey of tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is VDIYTKLZDDFJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-20(2,3)29-19(28)24-10-7-13-11-25(16(13)12-24)18(27)14-5-4-6-15(21)17(14)26-22-8-9-23-26/h4-6,8-9,13,16H,7,10-12H2,1-3H3.
What are the key properties of tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67086534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).