2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C24H24BrNO6 — CID 59610406

IUPAC2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)oc1cc(Br)ccc12
InChIInChI=1S/C24H24BrNO6/c1-24(2,3)32-23(29)26-10-4-5-18(26)22(28)30-13-19(27)14-6-8-16-17-9-7-15(25)12-21(17)31-20(16)11-14/h6-9,11-12,18H,4-5,10,13H2,1-3H3/t18-/m0/s1
InChIKeyANIGWUZFFWIZAM-SFHVURJKSA-N
MW502.36 g/mol
LogP5.47
Rot. Bonds4

About 2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 59610406) has the molecular formula C24H24BrNO6 and a molecular weight of 502.36 g/mol. Its IUPAC name is 2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID59610406
Molecular FormulaC24H24BrNO6
Molecular Weight502.36 g/mol
Exact Mass501.08
IUPAC Name2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)oc1cc(Br)ccc12
InChIInChI=1S/C24H24BrNO6/c1-24(2,3)32-23(29)26-10-4-5-18(26)22(28)30-13-19(27)14-6-8-16-17-9-7-15(25)12-21(17)31-20(16)11-14/h6-9,11-12,18H,4-5,10,13H2,1-3H3/t18-/m0/s1
InChIKeyANIGWUZFFWIZAM-SFHVURJKSA-N
XLogP5.47
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.36
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 2-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzofuran-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611081
2-O-[2-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-oxoethyl] 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 91271855
2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59166386
2-O-[2-(3-bromo-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611085
1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158186859
1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908691
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 67991444
2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67507025
1-O-tert-butyl 2-O-[2-[4-[4-[4-[(2S)-1-methylpyrrolidin-2-yl]-4-oxobutanoyl]phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 58498822
1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 118530918

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 59610406) is 2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)oc1cc(Br)ccc12.
What is the InChIKey of 2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is ANIGWUZFFWIZAM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24BrNO6/c1-24(2,3)32-23(29)26-10-4-5-18(26)22(28)30-13-19(27)14-6-8-16-17-9-7-15(25)12-21(17)31-20(16)11-14/h6-9,11-12,18H,4-5,10,13H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 502.36 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59610406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).