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

C18H25NO4 — CID 104855099

IUPACtert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
SMILESCc1ccc(C(=O)CC2COCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO4/c1-13-5-7-14(8-6-13)16(20)11-15-12-22-10-9-19(15)17(21)23-18(2,3)4/h5-8,15H,9-12H2,1-4H3
InChIKeyVFYATXLDMJXYNF-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.20
Rot. Bonds3

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

tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate (PubChem CID 104855099) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
PubChem CID104855099
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
SMILESCc1ccc(C(=O)CC2COCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO4/c1-13-5-7-14(8-6-13)16(20)11-15-12-22-10-9-19(15)17(21)23-18(2,3)4/h5-8,15H,9-12H2,1-4H3
InChIKeyVFYATXLDMJXYNF-UHFFFAOYSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104856522
tert-butyl 3-[2-(furan-2-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104624433
tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104856606
1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione
CID 97320578
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
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
CID 53425042
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate (CID 104855099) is tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate is Cc1ccc(C(=O)CC2COCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate?
The InChIKey is VFYATXLDMJXYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13-5-7-14(8-6-13)16(20)11-15-12-22-10-9-19(15)17(21)23-18(2,3)4/h5-8,15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate?
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.20, 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-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate is sourced from PubChem (CID 104855099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).