benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate

C12H13NO4 — CID 59668959

IUPACbenzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
SMILESO=C1N[C@H](C(=O)OCc2ccccc2)CCO1
InChIInChI=1S/C12H13NO4/c14-11(10-6-7-16-12(15)13-10)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m0/s1
InChIKeyIMWUEIZIWVGVJJ-JTQLQIEISA-N
MW235.24 g/mol
LogP1.23
Rot. Bonds3

About benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate

benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate (PubChem CID 59668959) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
PubChem CID59668959
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namebenzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
SMILESO=C1N[C@H](C(=O)OCc2ccccc2)CCO1
InChIInChI=1S/C12H13NO4/c14-11(10-6-7-16-12(15)13-10)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m0/s1
InChIKeyIMWUEIZIWVGVJJ-JTQLQIEISA-N
XLogP1.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate?
The IUPAC name of benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate (CID 59668959) is benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate is O=C1N[C@H](C(=O)OCc2ccccc2)CCO1.
What is the InChIKey of benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate?
The InChIKey is IMWUEIZIWVGVJJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO4/c14-11(10-6-7-16-12(15)13-10)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m0/s1.
What are the key properties of benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate?
benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate is sourced from PubChem (CID 59668959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).