[1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

C22H20BrNO4 — CID 16522527

IUPAC[1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc(Br)o1)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H20BrNO4/c1-16(27-22(26)19-12-13-20(23)28-19)21(25)24(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-13,16H,14-15H2,1H3
InChIKeyHJPJIJRVTPCVDZ-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.82
Rot. Bonds7

About [1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

[1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (PubChem CID 16522527) has the molecular formula C22H20BrNO4 and a molecular weight of 442.31 g/mol. Its IUPAC name is [1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
PubChem CID16522527
Molecular FormulaC22H20BrNO4
Molecular Weight442.31 g/mol
Exact Mass441.06
IUPAC Name[1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc(Br)o1)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H20BrNO4/c1-16(27-22(26)19-12-13-20(23)28-19)21(25)24(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-13,16H,14-15H2,1H3
InChIKeyHJPJIJRVTPCVDZ-UHFFFAOYSA-N
XLogP4.82
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate
CID 7716869
[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624891
N,N-dibenzyl-5-bromofuran-2-carboxamide
CID 1042531
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 55319467
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2098366
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185
[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 18274566
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868743
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868742
[1-(dibenzylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 42972459
[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2607540
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 18777352

Frequently Asked Questions

What is the IUPAC name of [1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (CID 16522527) is [1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is CC(OC(=O)c1ccc(Br)o1)C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The InChIKey is HJPJIJRVTPCVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO4/c1-16(27-22(26)19-12-13-20(23)28-19)21(25)24(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-13,16H,14-15H2,1H3.
What are the key properties of [1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
[1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate has a molecular weight of 442.31 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 16522527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).