ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate

C9H14O3 — CID 156676772

IUPACethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate
SMILES[2H]C([2H])([2H])C1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C9H14O3/c1-3-12-8(11)9(2)6-4-5-7(9)10/h3-6H2,1-2H3/i2D3
InChIKeyUIZCVGDHOSROCR-BMSJAHLVSA-N
MW173.23 g/mol
LogP1.31
Rot. Bonds3

About ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate

ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate (PubChem CID 156676772) has the molecular formula C9H14O3 and a molecular weight of 173.23 g/mol. Its IUPAC name is ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate
PubChem CID156676772
Molecular FormulaC9H14O3
Molecular Weight173.23 g/mol
Exact Mass173.11
IUPAC Nameethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate
SMILES[2H]C([2H])([2H])C1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C9H14O3/c1-3-12-8(11)9(2)6-4-5-7(9)10/h3-6H2,1-2H3/i2D3
InChIKeyUIZCVGDHOSROCR-BMSJAHLVSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate (CID 156676772) is ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate is [2H]C([2H])([2H])C1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate?
The InChIKey is UIZCVGDHOSROCR-BMSJAHLVSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-12-8(11)9(2)6-4-5-7(9)10/h3-6H2,1-2H3/i2D3.
What are the key properties of ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate?
ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate has a molecular weight of 173.23 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-(trideuteriomethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 156676772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).