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

C15H17NO4 — CID 102220098

IUPACbenzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCC(C=O)C1CN(C(=O)OCc2ccccc2)C=CO1
InChIInChI=1S/C15H17NO4/c1-12(10-17)14-9-16(7-8-19-14)15(18)20-11-13-5-3-2-4-6-13/h2-8,10,12,14H,9,11H2,1H3
InChIKeyZKCDKEXXQQBAFK-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.33
Rot. Bonds4

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

benzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate (PubChem CID 102220098) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is benzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate
PubChem CID102220098
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namebenzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCC(C=O)C1CN(C(=O)OCc2ccccc2)C=CO1
InChIInChI=1S/C15H17NO4/c1-12(10-17)14-9-16(7-8-19-14)15(18)20-11-13-5-3-2-4-6-13/h2-8,10,12,14H,9,11H2,1H3
InChIKeyZKCDKEXXQQBAFK-UHFFFAOYSA-N
XLogP2.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.33
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-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 102220091
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11031771
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl 2-(1-hydroxyethyl)morpholine-4-carboxylate
CID 18354365
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (5S)-3-oxo-5-propan-2-yl-1,2-oxazolidine-2-carboxylate
CID 11288508
benzyl (4S)-2-methyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 138980716
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
(3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid
CID 68579037

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The IUPAC name of benzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate (CID 102220098) is benzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate.
What is the SMILES notation for benzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The canonical SMILES for benzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate is CC(C=O)C1CN(C(=O)OCc2ccccc2)C=CO1.
What is the InChIKey of benzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The InChIKey is ZKCDKEXXQQBAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-12(10-17)14-9-16(7-8-19-14)15(18)20-11-13-5-3-2-4-6-13/h2-8,10,12,14H,9,11H2,1H3.
What are the key properties of benzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
benzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-oxopropan-2-yl)-2,3-dihydro-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 102220098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).