ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate

C13H14O4 — CID 164681633

IUPACethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate
SMILESCCOC(=O)c1ccc([C@@H]2CCOC2=O)cc1
InChIInChI=1S/C13H14O4/c1-2-16-12(14)10-5-3-9(4-6-10)11-7-8-17-13(11)15/h3-6,11H,2,7-8H2,1H3/t11-/m0/s1
InChIKeyMKWPMAVFWINQNU-NSHDSACASA-N
MW234.25 g/mol
LogP1.89
Rot. Bonds3

About ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate

ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate (PubChem CID 164681633) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate
PubChem CID164681633
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate
SMILESCCOC(=O)c1ccc([C@@H]2CCOC2=O)cc1
InChIInChI=1S/C13H14O4/c1-2-16-12(14)10-5-3-9(4-6-10)11-7-8-17-13(11)15/h3-6,11H,2,7-8H2,1H3/t11-/m0/s1
InChIKeyMKWPMAVFWINQNU-NSHDSACASA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-oxooxolan-3-yl)benzoate
CID 138963901
ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate
CID 138984880
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
ethyl 4-pyrrolidin-2-ylbenzoate
CID 146447328
ethyl 4-[(2S)-morpholin-2-yl]benzoate
CID 167721608
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate
CID 138512223
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate (CID 164681633) is ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate is CCOC(=O)c1ccc([C@@H]2CCOC2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate?
The InChIKey is MKWPMAVFWINQNU-NSHDSACASA-N. The full InChI is InChI=1S/C13H14O4/c1-2-16-12(14)10-5-3-9(4-6-10)11-7-8-17-13(11)15/h3-6,11H,2,7-8H2,1H3/t11-/m0/s1.
What are the key properties of ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate?
ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate has a molecular weight of 234.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate is sourced from PubChem (CID 164681633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).