methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate

C12H15NO3 — CID 132539795

IUPACmethyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate
SMILESC=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](C)[C@H]1C=O
InChIInChI=1S/C12H15NO3/c1-4-9-5-12(7-13,11(15)16-3)8(2)10(9)6-14/h4,6,8-10H,1,5H2,2-3H3/t8-,9+,10-,12+/m1/s1
InChIKeyVUAVBEJOVTZLEZ-KLBPJQLPSA-N
MW221.26 g/mol
LogP1.33
Rot. Bonds3

About methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate

methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate (PubChem CID 132539795) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate
PubChem CID132539795
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate
SMILESC=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](C)[C@H]1C=O
InChIInChI=1S/C12H15NO3/c1-4-9-5-12(7-13,11(15)16-3)8(2)10(9)6-14/h4,6,8-10H,1,5H2,2-3H3/t8-,9+,10-,12+/m1/s1
InChIKeyVUAVBEJOVTZLEZ-KLBPJQLPSA-N
XLogP1.33
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate with MolForge

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Related Compounds

2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate
CID 132539790
methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate
CID 134965689
Methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12873863
Ethyl 5-cyanobicyclo[2.2.1]hept-2-ene-5-carboxylate
CID 14617842
Methyl 2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate
CID 20334515
Isobutyl 2-cyano-5-norbornene-2-carboxylate
CID 21419268
methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate
CID 54461355
cis-ethyl (1S,2R)-1-cyano-2-ethenylcyclopentane-1-carboxylate
CID 10655414
Methyl 1-cyano-2-ethenylcyclopentane-1-carboxylate
CID 10888505
trans-ethyl (1R,2R)-1-cyano-2-ethenylcyclopentane-1-carboxylate
CID 15440528
ethyl (1S,4S)-2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 44184870
Ethyl 1-cyano-2-ethenylcyclopentane-1-carboxylate
CID 45098747

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate (CID 132539795) is methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate is C=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](C)[C@H]1C=O.
What is the InChIKey of methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate?
The InChIKey is VUAVBEJOVTZLEZ-KLBPJQLPSA-N. The full InChI is InChI=1S/C12H15NO3/c1-4-9-5-12(7-13,11(15)16-3)8(2)10(9)6-14/h4,6,8-10H,1,5H2,2-3H3/t8-,9+,10-,12+/m1/s1.
What are the key properties of methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate?
methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 132539795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).