methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate

C11H10O4 — CID 16725157

IUPACmethyl 4-[(2R)-4-oxooxetan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CC(=O)O2)cc1
InChIInChI=1S/C11H10O4/c1-14-11(13)8-4-2-7(3-5-8)9-6-10(12)15-9/h2-5,9H,6H2,1H3/t9-/m1/s1
InChIKeyXSSNZUBOTWQUCK-SECBINFHSA-N
MW206.20 g/mol
LogP1.46
Rot. Bonds2

About methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate

methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate (PubChem CID 16725157) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-4-oxooxetan-2-yl]benzoate
PubChem CID16725157
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Namemethyl 4-[(2R)-4-oxooxetan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CC(=O)O2)cc1
InChIInChI=1S/C11H10O4/c1-14-11(13)8-4-2-7(3-5-8)9-6-10(12)15-9/h2-5,9H,6H2,1H3/t9-/m1/s1
InChIKeyXSSNZUBOTWQUCK-SECBINFHSA-N
XLogP1.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate (CID 16725157) is methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate is COC(=O)c1ccc([C@H]2CC(=O)O2)cc1.
What is the InChIKey of methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate?
The InChIKey is XSSNZUBOTWQUCK-SECBINFHSA-N. The full InChI is InChI=1S/C11H10O4/c1-14-11(13)8-4-2-7(3-5-8)9-6-10(12)15-9/h2-5,9H,6H2,1H3/t9-/m1/s1.
What are the key properties of methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate?
methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate has a molecular weight of 206.20 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate is sourced from PubChem (CID 16725157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).