benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate

C20H18BrNO6 — CID 139751058

IUPACbenzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCCC1Oc2cc(Br)c(C3OC(=O)NC3C(=O)OCc3ccccc3)cc2O1
InChIInChI=1S/C20H18BrNO6/c1-2-16-26-14-8-12(13(21)9-15(14)27-16)18-17(22-20(24)28-18)19(23)25-10-11-6-4-3-5-7-11/h3-9,16-18H,2,10H2,1H3,(H,22,24)
InChIKeyGZOHTEWVGNFABU-UHFFFAOYSA-N
MW448.27 g/mol
LogP3.85
Rot. Bonds5

About benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate

benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 139751058) has the molecular formula C20H18BrNO6 and a molecular weight of 448.27 g/mol. Its IUPAC name is benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID139751058
Molecular FormulaC20H18BrNO6
Molecular Weight448.27 g/mol
Exact Mass447.03
IUPAC Namebenzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCCC1Oc2cc(Br)c(C3OC(=O)NC3C(=O)OCc3ccccc3)cc2O1
InChIInChI=1S/C20H18BrNO6/c1-2-16-26-14-8-12(13(21)9-15(14)27-16)18-17(22-20(24)28-18)19(23)25-10-11-6-4-3-5-7-11/h3-9,16-18H,2,10H2,1H3,(H,22,24)
InChIKeyGZOHTEWVGNFABU-UHFFFAOYSA-N
XLogP3.85
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate with MolForge

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Related Compounds

benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate
CID 70113338
methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139711393
methyl (4S,5S)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 121224065
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1101061
benzyl piperidine-4-carboxylate;ethanol
CID 158740080
benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 54210680
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
CID 59668959
ethyl 5-(4-methoxyphenyl)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842665
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077153
benzyl 1,3-dioxole-2-carboxylate
CID 91151024

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate (CID 139751058) is benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate is CCC1Oc2cc(Br)c(C3OC(=O)NC3C(=O)OCc3ccccc3)cc2O1.
What is the InChIKey of benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is GZOHTEWVGNFABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO6/c1-2-16-26-14-8-12(13(21)9-15(14)27-16)18-17(22-20(24)28-18)19(23)25-10-11-6-4-3-5-7-11/h3-9,16-18H,2,10H2,1H3,(H,22,24).
What are the key properties of benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate?
benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 448.27 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 139751058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).