benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate

C14H15NO4 — CID 102220091

IUPACbenzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESO=CCC1CN(C(=O)OCc2ccccc2)C=CO1
InChIInChI=1S/C14H15NO4/c16-8-6-13-10-15(7-9-18-13)14(17)19-11-12-4-2-1-3-5-12/h1-5,7-9,13H,6,10-11H2
InChIKeyJRIBUHZJRYZKHA-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.08
Rot. Bonds4

About benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate

benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate (PubChem CID 102220091) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
PubChem CID102220091
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namebenzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESO=CCC1CN(C(=O)OCc2ccccc2)C=CO1
InChIInChI=1S/C14H15NO4/c16-8-6-13-10-15(7-9-18-13)14(17)19-11-12-4-2-1-3-5-12/h1-5,7-9,13H,6,10-11H2
InChIKeyJRIBUHZJRYZKHA-UHFFFAOYSA-N
XLogP2.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 102220098
benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11031771
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
CID 99564646
4-hydroxy-2-phenylmethoxycarbonylpyrazolidine-1-carboxylic acid
CID 142684501
benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 89090444
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl 3,4-dihydro-2H-pyridine-1-carboxylate
CID 15637681
benzyl (2S)-2-formylmorpholine-4-carboxylate
CID 118280798
benzyl 2-benzyl-6-methylmorpholine-4-carboxylate
CID 110644179
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The IUPAC name of benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate (CID 102220091) is benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate.
What is the SMILES notation for benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The canonical SMILES for benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate is O=CCC1CN(C(=O)OCc2ccccc2)C=CO1.
What is the InChIKey of benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The InChIKey is JRIBUHZJRYZKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-8-6-13-10-15(7-9-18-13)14(17)19-11-12-4-2-1-3-5-12/h1-5,7-9,13H,6,10-11H2.
What are the key properties of benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 102220091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).