tert-butyl 2-phenacylmorpholine-4-carboxylate

C17H23NO4 — CID 139254019

IUPACtert-butyl 2-phenacylmorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CC(=O)c2ccccc2)C1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-9-10-21-14(12-18)11-15(19)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeySGAPFLWNYOXOEX-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl 2-phenacylmorpholine-4-carboxylate

tert-butyl 2-phenacylmorpholine-4-carboxylate (PubChem CID 139254019) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl 2-phenacylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-phenacylmorpholine-4-carboxylate
PubChem CID139254019
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl 2-phenacylmorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CC(=O)c2ccccc2)C1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-9-10-21-14(12-18)11-15(19)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeySGAPFLWNYOXOEX-UHFFFAOYSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2380919
1-(Piperidin-1-yl)propan-2-yl 3-phenylpropanoate
CID 2930161
Fenaperone
CID 198061
Ethyl 1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
CID 9860756
1-(4-Morpholinyl)-4-phenyl-1,4-butanedione
CID 201468
Tert-butyl 4-benzoylpiperidine-1-carboxylate
CID 10827307
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
[(3R)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
CID 71563142
[(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
CID 71563144
[(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate
CID 24866087
1-Azabicyclo[2.2.2]oct-3-yl 3-oxo-3-phenylpropanoate
CID 416907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenacylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-phenacylmorpholine-4-carboxylate (CID 139254019) is tert-butyl 2-phenacylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-phenacylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-phenacylmorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(CC(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 2-phenacylmorpholine-4-carboxylate?
The InChIKey is SGAPFLWNYOXOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-9-10-21-14(12-18)11-15(19)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 2-phenacylmorpholine-4-carboxylate?
tert-butyl 2-phenacylmorpholine-4-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenacylmorpholine-4-carboxylate is sourced from PubChem (CID 139254019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).