ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate

C14H16O4 — CID 102287301

IUPACethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1COC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C14H16O4/c1-2-17-14(16)12-9-18-13(15)11(12)8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyGPAAOQLUBTVZLU-NWDGAFQWSA-N
MW248.28 g/mol
LogP1.58
Rot. Bonds4

About ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate

ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate (PubChem CID 102287301) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate
PubChem CID102287301
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1COC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C14H16O4/c1-2-17-14(16)12-9-18-13(15)11(12)8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyGPAAOQLUBTVZLU-NWDGAFQWSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid
CID 102287294
(3R,4S)-3,4-dibenzyloxolan-2-one
CID 14546898
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
(4S)-3-benzyl-4-propan-2-yloxolan-2-one
CID 58743247
ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate
CID 102262597
ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 134952666
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate (CID 102287301) is ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate is CCOC(=O)[C@@H]1COC(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate?
The InChIKey is GPAAOQLUBTVZLU-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-17-14(16)12-9-18-13(15)11(12)8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate?
ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 102287301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).