methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C11H11NO4 — CID 135623861

IUPACmethyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2ccccc2O)=N1
InChIInChI=1S/C11H11NO4/c1-15-11(14)8-6-16-10(12-8)7-4-2-3-5-9(7)13/h2-5,8,13H,6H2,1H3/t8-/m0/s1
InChIKeySGSHYKDUQCOWPH-QMMMGPOBSA-N
MW221.21 g/mol
LogP0.71
Rot. Bonds2

About methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 135623861) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID135623861
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2ccccc2O)=N1
InChIInChI=1S/C11H11NO4/c1-15-11(14)8-6-16-10(12-8)7-4-2-3-5-9(7)13/h2-5,8,13H,6H2,1H3/t8-/m0/s1
InChIKeySGSHYKDUQCOWPH-QMMMGPOBSA-N
XLogP0.71
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 135623861) is methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1COC(c2ccccc2O)=N1.
What is the InChIKey of methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is SGSHYKDUQCOWPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11NO4/c1-15-11(14)8-6-16-10(12-8)7-4-2-3-5-9(7)13/h2-5,8,13H,6H2,1H3/t8-/m0/s1.
What are the key properties of methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 221.21 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 135623861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).