tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate

C17H22FNO4 — CID 104855150

IUPACtert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CC(=O)c1ccccc1F
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-8-9-22-11-12(19)10-15(20)13-6-4-5-7-14(13)18/h4-7,12H,8-11H2,1-3H3
InChIKeyAIBFHIUEJZYDAL-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate

tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate (PubChem CID 104855150) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate
PubChem CID104855150
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nametert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CC(=O)c1ccccc1F
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-8-9-22-11-12(19)10-15(20)13-6-4-5-7-14(13)18/h4-7,12H,8-11H2,1-3H3
InChIKeyAIBFHIUEJZYDAL-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Cyclohexylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2417977
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2380919
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 3547079
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 3608531
2-(Morpholin-4-yl)-4-oxo-4-phenylbutanoic acid
CID 288825
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(3-(p-fluorobenzoyl)propyl)-3,4-dimethyl-, hydrochloride
CID 380305
Ethyl 1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
CID 9860756
Ethyl 1-(2-oxo-3-phenylpropanoyl)piperidine-2-carboxylate
CID 9861245
1,4-Piperazinediacetic acid, alpha-(2-oxo-2-phenylethyl)-, 4-ethyl ester
CID 218357
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 3453974
1-Piperidin-1-ylpropan-2-yl 1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
CID 12050241
1-(2-Oxo-2-phenyl-acetyl)-piperidine-2-carboxylic acid methyl ester
CID 44365384

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate (CID 104855150) is tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1CC(=O)c1ccccc1F.
What is the InChIKey of tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate?
The InChIKey is AIBFHIUEJZYDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-8-9-22-11-12(19)10-15(20)13-6-4-5-7-14(13)18/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate?
tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate is sourced from PubChem (CID 104855150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).