methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate

C13H13NO6 — CID 10880448

IUPACmethyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate
SMILESCOC(=O)C1=NOc2ccccc2[C@H]1[C@H](O)C(=O)OC
InChIInChI=1S/C13H13NO6/c1-18-12(16)10-9(11(15)13(17)19-2)7-5-3-4-6-8(7)20-14-10/h3-6,9,11,15H,1-2H3/t9-,11+/m1/s1
InChIKeyAGFKHJXCUAXOOM-KOLCDFICSA-N
MW279.25 g/mol
LogP0.23
Rot. Bonds3

About methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate

methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate (PubChem CID 10880448) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate
PubChem CID10880448
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Namemethyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate
SMILESCOC(=O)C1=NOc2ccccc2[C@H]1[C@H](O)C(=O)OC
InChIInChI=1S/C13H13NO6/c1-18-12(16)10-9(11(15)13(17)19-2)7-5-3-4-6-8(7)20-14-10/h3-6,9,11,15H,1-2H3/t9-,11+/m1/s1
InChIKeyAGFKHJXCUAXOOM-KOLCDFICSA-N
XLogP0.23
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate?
The IUPAC name of methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate (CID 10880448) is methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate?
The canonical SMILES for methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate is COC(=O)C1=NOc2ccccc2[C@H]1[C@H](O)C(=O)OC.
What is the InChIKey of methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate?
The InChIKey is AGFKHJXCUAXOOM-KOLCDFICSA-N. The full InChI is InChI=1S/C13H13NO6/c1-18-12(16)10-9(11(15)13(17)19-2)7-5-3-4-6-8(7)20-14-10/h3-6,9,11,15H,1-2H3/t9-,11+/m1/s1.
What are the key properties of methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate?
methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate has a molecular weight of 279.25 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate is sourced from PubChem (CID 10880448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).