methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate

C13H15NO5 — CID 13017294

IUPACmethyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1OCCC1CO
InChIInChI=1S/C13H15NO5/c1-18-13(17)11-5-3-2-4-10(11)12(16)14-9(8-15)6-7-19-14/h2-5,9,15H,6-8H2,1H3
InChIKeyWOBUOBRFNYZYHC-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.61
Rot. Bonds3

About methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate

methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate (PubChem CID 13017294) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate
PubChem CID13017294
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1OCCC1CO
InChIInChI=1S/C13H15NO5/c1-18-13(17)11-5-3-2-4-10(11)12(16)14-9(8-15)6-7-19-14/h2-5,9,15H,6-8H2,1H3
InChIKeyWOBUOBRFNYZYHC-UHFFFAOYSA-N
XLogP0.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 70524314
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
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(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate?
The IUPAC name of methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate (CID 13017294) is methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate?
The canonical SMILES for methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1OCCC1CO.
What is the InChIKey of methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate?
The InChIKey is WOBUOBRFNYZYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-18-13(17)11-5-3-2-4-10(11)12(16)14-9(8-15)6-7-19-14/h2-5,9,15H,6-8H2,1H3.
What are the key properties of methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate?
methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate has a molecular weight of 265.26 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate is sourced from PubChem (CID 13017294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).