methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate

C17H16Br2N2O4 — CID 22621129

IUPACmethyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC)c1c(C(=O)c2cnoc2C2CC2)ccc(Br)c1Br
InChIInChI=1S/C17H16Br2N2O4/c1-3-21(17(23)24-2)14-10(6-7-12(18)13(14)19)15(22)11-8-20-25-16(11)9-4-5-9/h6-9H,3-5H2,1-2H3
InChIKeyHZOBWSYRCNVGMS-UHFFFAOYSA-N
MW472.13 g/mol
LogP4.90
Rot. Bonds5

About methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate

methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate (PubChem CID 22621129) has the molecular formula C17H16Br2N2O4 and a molecular weight of 472.13 g/mol. Its IUPAC name is methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate.

Molecular Properties

Compound Namemethyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
PubChem CID22621129
Molecular FormulaC17H16Br2N2O4
Molecular Weight472.13 g/mol
Exact Mass469.95
IUPAC Namemethyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC)c1c(C(=O)c2cnoc2C2CC2)ccc(Br)c1Br
InChIInChI=1S/C17H16Br2N2O4/c1-3-21(17(23)24-2)14-10(6-7-12(18)13(14)19)15(22)11-8-20-25-16(11)9-4-5-9/h6-9H,3-5H2,1-2H3
InChIKeyHZOBWSYRCNVGMS-UHFFFAOYSA-N
XLogP4.90
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.13
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfonylphenyl]-N-ethylcarbamate
CID 22621186
N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
CID 22621050
methyl N-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
CID 22620958
methyl N-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-(fluoromethylsulfonyl)phenyl]-N-ethylcarbamate
CID 23303136
methyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate
CID 22621148
butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
CID 23303124
[4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 22621193
(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54526989
[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950337
[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate
CID 174310300
(5-cyclopropyl-1,2-oxazol-4-yl)-(5-methoxy-2-pyridinyl)methanone
CID 18996909
butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate
CID 22621176

Frequently Asked Questions

What is the IUPAC name of methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate?
The IUPAC name of methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate (CID 22621129) is methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate.
What is the SMILES notation for methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate?
The canonical SMILES for methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate is CCN(C(=O)OC)c1c(C(=O)c2cnoc2C2CC2)ccc(Br)c1Br.
What is the InChIKey of methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate?
The InChIKey is HZOBWSYRCNVGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O4/c1-3-21(17(23)24-2)14-10(6-7-12(18)13(14)19)15(22)11-8-20-25-16(11)9-4-5-9/h6-9H,3-5H2,1-2H3.
What are the key properties of methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate?
methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate has a molecular weight of 472.13 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate is sourced from PubChem (CID 22621129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).