tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate

C16H16Br2FNO5 — CID 135066143

IUPACtert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate
SMILESCOC(=O)[C@H](Br)[C@]1(Br)C(=O)N(C(=O)OC(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C16H16Br2FNO5/c1-15(2,3)25-14(23)20-10-6-5-8(19)7-9(10)16(18,13(20)22)11(17)12(21)24-4/h5-7,11H,1-4H3/t11-,16-/m0/s1
InChIKeyWBAAYXBLVGDBLW-ZBEGNZNMSA-N
MW481.11 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate

tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate (PubChem CID 135066143) has the molecular formula C16H16Br2FNO5 and a molecular weight of 481.11 g/mol. Its IUPAC name is tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate
PubChem CID135066143
Molecular FormulaC16H16Br2FNO5
Molecular Weight481.11 g/mol
Exact Mass478.94
IUPAC Nametert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate
SMILESCOC(=O)[C@H](Br)[C@]1(Br)C(=O)N(C(=O)OC(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C16H16Br2FNO5/c1-15(2,3)25-14(23)20-10-6-5-8(19)7-9(10)16(18,13(20)22)11(17)12(21)24-4/h5-7,11H,1-4H3/t11-,16-/m0/s1
InChIKeyWBAAYXBLVGDBLW-ZBEGNZNMSA-N
XLogP3.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.11
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450
tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 56840078
ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
CID 135055060
tert-butyl (3R)-5-fluoro-3-(2-methylphenyl)-2-oxo-3H-indole-1-carboxylate
CID 166807948
tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate
CID 101471850
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 134848064
tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
CID 172600879
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
tert-butyl N-[3-(5'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)propyl]carbamate
CID 171828857
1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate
CID 132516509
tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate
CID 118186268

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate (CID 135066143) is tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate is COC(=O)[C@H](Br)[C@]1(Br)C(=O)N(C(=O)OC(C)(C)C)c2ccc(F)cc21.
What is the InChIKey of tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate?
The InChIKey is WBAAYXBLVGDBLW-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H16Br2FNO5/c1-15(2,3)25-14(23)20-10-6-5-8(19)7-9(10)16(18,13(20)22)11(17)12(21)24-4/h5-7,11H,1-4H3/t11-,16-/m0/s1.
What are the key properties of tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate?
tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate has a molecular weight of 481.11 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate is sourced from PubChem (CID 135066143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).