tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate

C16H22BrNO5 — CID 104892531

IUPACtert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate
SMILESCC1COCC(CC(=O)c2ccc(Br)o2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO5/c1-10-8-21-9-11(18(10)15(20)23-16(2,3)4)7-12(19)13-5-6-14(17)22-13/h5-6,10-11H,7-9H2,1-4H3
InChIKeyKIJFHDVLQBNLSP-UHFFFAOYSA-N
MW388.26 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate

tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate (PubChem CID 104892531) has the molecular formula C16H22BrNO5 and a molecular weight of 388.26 g/mol. Its IUPAC name is tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate
PubChem CID104892531
Molecular FormulaC16H22BrNO5
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Nametert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate
SMILESCC1COCC(CC(=O)c2ccc(Br)o2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO5/c1-10-8-21-9-11(18(10)15(20)23-16(2,3)4)7-12(19)13-5-6-14(17)22-13/h5-6,10-11H,7-9H2,1-4H3
InChIKeyKIJFHDVLQBNLSP-UHFFFAOYSA-N
XLogP3.64
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104856606
tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 106758302
tert-butyl 3-(2-hydroxypropyl)-5-methylmorpholine-4-carboxylate
CID 116685532
tert-butyl 5-bromofuran-2-carboxylate
CID 18788676
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
1-(5-bromofuran-2-yl)-2-(oxolan-3-yl)ethanone
CID 130900994
tert-butyl 3-[2-(furan-2-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104624433
tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate
CID 104892553
tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate
CID 104892458
1-(5-bromofuran-2-yl)propan-1-one
CID 14547080
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099
5-bromo-N-[4-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 99810261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate (CID 104892531) is tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate is CC1COCC(CC(=O)c2ccc(Br)o2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate?
The InChIKey is KIJFHDVLQBNLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO5/c1-10-8-21-9-11(18(10)15(20)23-16(2,3)4)7-12(19)13-5-6-14(17)22-13/h5-6,10-11H,7-9H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate?
tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate has a molecular weight of 388.26 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate is sourced from PubChem (CID 104892531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).