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

C15H20BrNO5 — CID 104856606

IUPACtert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CC(=O)c1ccc(Br)o1
InChIInChI=1S/C15H20BrNO5/c1-15(2,3)22-14(19)17-6-7-20-9-10(17)8-11(18)12-4-5-13(16)21-12/h4-5,10H,6-9H2,1-3H3
InChIKeyNLGYLPZXHJHNNP-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.25
Rot. Bonds3

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

tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate (PubChem CID 104856606) has the molecular formula C15H20BrNO5 and a molecular weight of 374.23 g/mol. Its IUPAC name is tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate
PubChem CID104856606
Molecular FormulaC15H20BrNO5
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Nametert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CC(=O)c1ccc(Br)o1
InChIInChI=1S/C15H20BrNO5/c1-15(2,3)22-14(19)17-6-7-20-9-10(17)8-11(18)12-4-5-13(16)21-12/h4-5,10H,6-9H2,1-3H3
InChIKeyNLGYLPZXHJHNNP-UHFFFAOYSA-N
XLogP3.25
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate
CID 104892531
tert-butyl 3-[2-(furan-2-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104624433
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099
tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104856522
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
CID 53425042
tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249698
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306
tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]morpholine-4-carboxylate
CID 165438860
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate
CID 118116680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate (CID 104856606) is tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1CC(=O)c1ccc(Br)o1.
What is the InChIKey of tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate?
The InChIKey is NLGYLPZXHJHNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO5/c1-15(2,3)22-14(19)17-6-7-20-9-10(17)8-11(18)12-4-5-13(16)21-12/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate?
tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate has a molecular weight of 374.23 g/mol, XLogP of 3.25, 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]morpholine-4-carboxylate is sourced from PubChem (CID 104856606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).