benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate

C22H23NO5 — CID 19354618

IUPACbenzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)N1COC(CO)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H23NO5/c1-22(2,21(26)27-14-16-9-5-3-6-10-16)23-15-28-18(13-24)19(20(23)25)17-11-7-4-8-12-17/h3-12,24H,13-15H2,1-2H3
InChIKeyBZFAEGDUTRXIPU-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.73
Rot. Bonds6

About benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate

benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (PubChem CID 19354618) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
PubChem CID19354618
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namebenzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)N1COC(CO)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H23NO5/c1-22(2,21(26)27-14-16-9-5-3-6-10-16)23-15-28-18(13-24)19(20(23)25)17-11-7-4-8-12-17/h3-12,24H,13-15H2,1-2H3
InChIKeyBZFAEGDUTRXIPU-UHFFFAOYSA-N
XLogP2.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The IUPAC name of benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (CID 19354618) is benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is CC(C)(C(=O)OCc1ccccc1)N1COC(CO)=C(c2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The InChIKey is BZFAEGDUTRXIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-22(2,21(26)27-14-16-9-5-3-6-10-16)23-15-28-18(13-24)19(20(23)25)17-11-7-4-8-12-17/h3-12,24H,13-15H2,1-2H3.
What are the key properties of benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate has a molecular weight of 381.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(hydroxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 19354618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).