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

C17H25NO5 — CID 104856522

IUPACtert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate
SMILESCc1cc(C(=O)CC2COCCN2C(=O)OC(C)(C)C)c(C)o1
InChIInChI=1S/C17H25NO5/c1-11-8-14(12(2)22-11)15(19)9-13-10-21-7-6-18(13)16(20)23-17(3,4)5/h8,13H,6-7,9-10H2,1-5H3
InChIKeyJHNPJUBWSIGPCG-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.11
Rot. Bonds3

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

tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate (PubChem CID 104856522) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate
PubChem CID104856522
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nametert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate
SMILESCc1cc(C(=O)CC2COCCN2C(=O)OC(C)(C)C)c(C)o1
InChIInChI=1S/C17H25NO5/c1-11-8-14(12(2)22-11)15(19)9-13-10-21-7-6-18(13)16(20)23-17(3,4)5/h8,13H,6-7,9-10H2,1-5H3
InChIKeyJHNPJUBWSIGPCG-UHFFFAOYSA-N
XLogP3.11
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099
tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104856606
tert-butyl 3-[2-(furan-2-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104624433
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306
tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]morpholine-4-carboxylate
CID 165438860
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
CID 53425042
tert-butyl 3-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249570
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249698
tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249547
tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate (CID 104856522) is tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate is Cc1cc(C(=O)CC2COCCN2C(=O)OC(C)(C)C)c(C)o1.
What is the InChIKey of tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate?
The InChIKey is JHNPJUBWSIGPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-11-8-14(12(2)22-11)15(19)9-13-10-21-7-6-18(13)16(20)23-17(3,4)5/h8,13H,6-7,9-10H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate?
tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.11, 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-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate is sourced from PubChem (CID 104856522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).