ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate

C11H16O4 — CID 102324385

IUPACethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@H](C=O)[C@H]1CC
InChIInChI=1S/C11H16O4/c1-3-8-7(6-12)5-9(13)10(8)11(14)15-4-2/h6-8,10H,3-5H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyAYFAOOXBXGARCP-MRTMQBJTSA-N
MW212.24 g/mol
LogP0.98
Rot. Bonds4

About ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate

ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate (PubChem CID 102324385) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate
PubChem CID102324385
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@H](C=O)[C@H]1CC
InChIInChI=1S/C11H16O4/c1-3-8-7(6-12)5-9(13)10(8)11(14)15-4-2/h6-8,10H,3-5H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyAYFAOOXBXGARCP-MRTMQBJTSA-N
XLogP0.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 86330629
diethyl 2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 72710280
trans-ethyl (1S,2R)-2-formylcyclopropane-1-carboxylate
CID 7006445
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate
CID 125469534
diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate
CID 66938095
ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate
CID 102174312
ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 68606018
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566
ethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11790517

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate (CID 102324385) is ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C[C@H](C=O)[C@H]1CC.
What is the InChIKey of ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is AYFAOOXBXGARCP-MRTMQBJTSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-8-7(6-12)5-9(13)10(8)11(14)15-4-2/h6-8,10H,3-5H2,1-2H3/t7-,8-,10+/m1/s1.
What are the key properties of ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate?
ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 102324385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).