cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate

C15H19NO4 — CID 135043955

IUPACcis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](CCC#N)C1=C
InChIInChI=1S/C15H19NO4/c1-5-11-9-15(13(17)19-3,14(18)20-4)12(10(11)2)7-6-8-16/h5,11-12H,1-2,6-7,9H2,3-4H3/t11-,12-/m0/s1
InChIKeyWFVRRVOTIVDBGP-RYUDHWBXSA-N
MW277.32 g/mol
LogP2.00
Rot. Bonds5

About cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate

cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 135043955) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID135043955
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namecis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](CCC#N)C1=C
InChIInChI=1S/C15H19NO4/c1-5-11-9-15(13(17)19-3,14(18)20-4)12(10(11)2)7-6-8-16/h5,11-12H,1-2,6-7,9H2,3-4H3/t11-,12-/m0/s1
InChIKeyWFVRRVOTIVDBGP-RYUDHWBXSA-N
XLogP2.00
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11957932
dimethyl 2-[[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]methyl]propanedioate
CID 46862603
Diethyl 4,4,5,5-tetracyano-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101900562
cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate
CID 102368832
trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 134947951
trans-dimethyl (3R,4S)-3-ethenyl-3-methyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 134965516
methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate
CID 134965689
CID 135013547
CID 135013547
diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 135020956
cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
CID 135028105
Methyl 2-cyano-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 20334525
1-Allyl-5-cyanomethyl-2-oxo-cyclopentanecarboxylic acid methyl ester
CID 54197337

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate (CID 135043955) is cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](CCC#N)C1=C.
What is the InChIKey of cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is WFVRRVOTIVDBGP-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19NO4/c1-5-11-9-15(13(17)19-3,14(18)20-4)12(10(11)2)7-6-8-16/h5,11-12H,1-2,6-7,9H2,3-4H3/t11-,12-/m0/s1.
What are the key properties of cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate?
cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135043955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).