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'}

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

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Launch Full Analysis

Related Compounds

methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate
CID 132539795
methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate
CID 134965689
cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate
CID 13323870
Methyl 2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate
CID 20334515
cis-methyl (1S,2R)-2-(6-cyanohex-2-enyl)-3-oxocyclopentane-1-carboxylate
CID 53879021
ethyl 2-cyano-2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 68142238
Ethyl 2-(cyanomethyl)-3-oxo-2-pent-2-enylcyclopentane-1-carboxylate
CID 68142240
ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
CID 88842307
methyl 2-[(Z)-1-cyanohex-1-enyl]-3-oxocyclopentane-1-carboxylate
CID 145794175
ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate
CID 10436619
ethyl (E)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate
CID 42621186
methyl (1S)-3-oxo-2-prop-2-enylcyclopentane-1-carboxylate
CID 159778723

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).