tert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

C20H24FN5O3 — CID 67086535

IUPACtert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN(C(=O)c3cccc(F)c3-n3nccn3)[C@@H]2C1
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/t13-,16-/m1/s1
InChIKeyVDIYTKLZDDFJTI-CZUORRHYSA-N
MW401.44 g/mol
LogP2.49
Rot. Bonds2

About tert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

tert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67086535) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is tert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
PubChem CID67086535
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Nametert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN(C(=O)c3cccc(F)c3-n3nccn3)[C@@H]2C1
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/t13-,16-/m1/s1
InChIKeyVDIYTKLZDDFJTI-CZUORRHYSA-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

Analyze tert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Related Compounds

4-(dimethylamino)-2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-3-carbonitrile
CID 145996375
(1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
CID 67086532
Tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67086534
(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl(3-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 67086539
(1S,6R)-3,8-Diazabicyclo[4.2.0]octan-8-yl(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 67086546
(1S,6R)-3,8-Diazabicyclo[4.2.0]octan-8-yl(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 67086569
(1R,6S)-3,8-Diazabicyclo[4.2.0]octan-8-yl(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 67086872
(1S)-6-tert-butyl-8-[2-fluoro-6-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
CID 67086930
Tert-butyl 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67086931
(1S,6R)-tert-Butyl 8-(2-fluoro-6-(2H-1,2,3-triazol-2-yl)benzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67086932
5-(2-Fluoro-6-[1,2,3]triazol-2-yl-benzoyl)-hexahydro-pyrrolo[3,4-c]pyrrole-2-carboxylic acid tert-butyl ester
CID 67116196
Tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 67116197

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (CID 67086535) is tert-butyl (1S,6R)-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 (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CN(C(=O)c3cccc(F)c3-n3nccn3)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is VDIYTKLZDDFJTI-CZUORRHYSA-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/t13-,16-/m1/s1.
What are the key properties of tert-butyl (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl (1S,6R)-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 (1S,6R)-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67086535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).