2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate

C14H17NO5 — CID 132539790

IUPAC2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate
SMILESC=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](C(=O)OCC)[C@H]1C=O
InChIInChI=1S/C14H17NO5/c1-4-9-6-14(8-15,13(18)19-3)11(10(9)7-16)12(17)20-5-2/h4,7,9-11H,1,5-6H2,2-3H3/t9-,10-,11-,14-/m0/s1
InChIKeyNRCIQXNADKYUTN-RMIALFOJSA-N
MW279.29 g/mol
LogP0.87
Rot. Bonds5

About 2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate

2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate (PubChem CID 132539790) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate
PubChem CID132539790
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate
SMILESC=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](C(=O)OCC)[C@H]1C=O
InChIInChI=1S/C14H17NO5/c1-4-9-6-14(8-15,13(18)19-3)11(10(9)7-16)12(17)20-5-2/h4,7,9-11H,1,5-6H2,2-3H3/t9-,10-,11-,14-/m0/s1
InChIKeyNRCIQXNADKYUTN-RMIALFOJSA-N
XLogP0.87
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate with MolForge

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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-ethyl (1S,2R)-1-cyano-2-ethenylcyclopentane-1-carboxylate
CID 10655414
diethyl (1S,4R)-2,3-dicyano-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 12172241
diethyl (1S,4R)-2,3-dicyano-7-pentan-3-ylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 12172242
trans-ethyl (1R,2R)-1-cyano-2-ethenylcyclopentane-1-carboxylate
CID 15440528
Ethyl 1-cyano-2-ethenylcyclopentane-1-carboxylate
CID 45098747

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate (CID 132539790) is 2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate is C=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](C(=O)OCC)[C@H]1C=O.
What is the InChIKey of 2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate?
The InChIKey is NRCIQXNADKYUTN-RMIALFOJSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-9-6-14(8-15,13(18)19-3)11(10(9)7-16)12(17)20-5-2/h4,7,9-11H,1,5-6H2,2-3H3/t9-,10-,11-,14-/m0/s1.
What are the key properties of 2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate?
2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate has a molecular weight of 279.29 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 132539790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).