methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate

C11H13NO3 — CID 54461355

IUPACmethyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CC[C@H]1C(=O)C[C@@H](C(=O)OC)[C@@H]1C#N
InChIInChI=1S/C11H13NO3/c1-3-4-7-9(6-12)8(5-10(7)13)11(14)15-2/h3,7-9H,1,4-5H2,2H3/t7-,8-,9-/m1/s1
InChIKeyXBVMCXQYSKZGNL-IWSPIJDZSA-N
MW207.23 g/mol
LogP1.08
Rot. Bonds3

About methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate

methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate (PubChem CID 54461355) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate
PubChem CID54461355
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CC[C@H]1C(=O)C[C@@H](C(=O)OC)[C@@H]1C#N
InChIInChI=1S/C11H13NO3/c1-3-4-7-9(6-12)8(5-10(7)13)11(14)15-2/h3,7-9H,1,4-5H2,2H3/t7-,8-,9-/m1/s1
InChIKeyXBVMCXQYSKZGNL-IWSPIJDZSA-N
XLogP1.08
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate (CID 54461355) is methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate is C=CC[C@H]1C(=O)C[C@@H](C(=O)OC)[C@@H]1C#N.
What is the InChIKey of methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate?
The InChIKey is XBVMCXQYSKZGNL-IWSPIJDZSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-4-7-9(6-12)8(5-10(7)13)11(14)15-2/h3,7-9H,1,4-5H2,2H3/t7-,8-,9-/m1/s1.
What are the key properties of methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate?
methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate is sourced from PubChem (CID 54461355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).