3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C22H26BrNO5 — CID 118565970

IUPAC3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)OC2CCc3cc(Br)ccc3C2=O)C2CC[C@@H]1C2
InChIInChI=1S/C22H26BrNO5/c1-22(2,3)29-21(27)24-15-7-4-13(11-15)18(24)20(26)28-17-9-5-12-10-14(23)6-8-16(12)19(17)25/h6,8,10,13,15,17-18H,4-5,7,9,11H2,1-3H3/t13?,15-,17?,18?/m1/s1
InChIKeyVRAOIYBNEUPCOY-HHDTWPFCSA-N
MW464.36 g/mol
LogP4.28
Rot. Bonds2

About 3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 118565970) has the molecular formula C22H26BrNO5 and a molecular weight of 464.36 g/mol. Its IUPAC name is 3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID118565970
Molecular FormulaC22H26BrNO5
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Name3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)OC2CCc3cc(Br)ccc3C2=O)C2CC[C@@H]1C2
InChIInChI=1S/C22H26BrNO5/c1-22(2,3)29-21(27)24-15-7-4-13(11-15)18(24)20(26)28-17-9-5-12-10-14(23)6-8-16(12)19(17)25/h6,8,10,13,15,17-18H,4-5,7,9,11H2,1-3H3/t13?,15-,17?,18?/m1/s1
InChIKeyVRAOIYBNEUPCOY-HHDTWPFCSA-N
XLogP4.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 102529281
tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 66620330
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158704301
tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-(5-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443208
tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 77335267
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
tert-butyl 3-[(8-bromo-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 172537094
tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123548951
3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 142790666
(2R)-6-bromo-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 93493266
[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane)
CID 159222780

Frequently Asked Questions

What is the IUPAC name of 3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 118565970) is 3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1C(C(=O)OC2CCc3cc(Br)ccc3C2=O)C2CC[C@@H]1C2.
What is the InChIKey of 3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is VRAOIYBNEUPCOY-HHDTWPFCSA-N. The full InChI is InChI=1S/C22H26BrNO5/c1-22(2,3)29-21(27)24-15-7-4-13(11-15)18(24)20(26)28-17-9-5-12-10-14(23)6-8-16(12)19(17)25/h6,8,10,13,15,17-18H,4-5,7,9,11H2,1-3H3/t13?,15-,17?,18?/m1/s1.
What are the key properties of 3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 464.36 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 118565970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).