tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C20H23BrF3N3O4 — CID 142396247

IUPACtert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc3cc(OCC(F)(F)F)cc(Br)c3o1)C2
InChIInChI=1S/C20H23BrF3N3O4/c1-19(2,3)31-18(28)27-11-4-5-12(27)9-26(8-11)17-25-15-7-13(29-10-20(22,23)24)6-14(21)16(15)30-17/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyBMYVAGYSKNVBQN-UHFFFAOYSA-N
MW506.32 g/mol
LogP5.12
Rot. Bonds3

About tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142396247) has the molecular formula C20H23BrF3N3O4 and a molecular weight of 506.32 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID142396247
Molecular FormulaC20H23BrF3N3O4
Molecular Weight506.32 g/mol
Exact Mass505.08
IUPAC Nametert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc3cc(OCC(F)(F)F)cc(Br)c3o1)C2
InChIInChI=1S/C20H23BrF3N3O4/c1-19(2,3)31-18(28)27-11-4-5-12(27)9-26(8-11)17-25-15-7-13(29-10-20(22,23)24)6-14(21)16(15)30-17/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyBMYVAGYSKNVBQN-UHFFFAOYSA-N
XLogP5.12
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.32
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396644
tert-butyl 3-[5-(cyanomethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396251
tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396291
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142396357
tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396152
tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142395827
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid
CID 142395928
3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 146192157
tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168990794
tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142395746
3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191874
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfonyloxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 142396247) is tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3cc(OCC(F)(F)F)cc(Br)c3o1)C2.
What is the InChIKey of tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BMYVAGYSKNVBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF3N3O4/c1-19(2,3)31-18(28)27-11-4-5-12(27)9-26(8-11)17-25-15-7-13(29-10-20(22,23)24)6-14(21)16(15)30-17/h6-7,11-12H,4-5,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 506.32 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142396247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).