dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate

C17H17NO5 — CID 102409976

IUPACdimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccc(C#N)cc2)O1
InChIInChI=1S/C17H17NO5/c1-4-13-9-17(15(19)21-2,16(20)22-3)14(23-13)12-7-5-11(10-18)6-8-12/h4-8,13-14H,1,9H2,2-3H3/t13-,14+/m0/s1
InChIKeyGYRINKNBLOELIC-UONOGXRCSA-N
MW315.33 g/mol
LogP1.91
Rot. Bonds4

About dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate

dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate (PubChem CID 102409976) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate
PubChem CID102409976
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Namedimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccc(C#N)cc2)O1
InChIInChI=1S/C17H17NO5/c1-4-13-9-17(15(19)21-2,16(20)22-3)14(23-13)12-7-5-11(10-18)6-8-12/h4-8,13-14H,1,9H2,2-3H3/t13-,14+/m0/s1
InChIKeyGYRINKNBLOELIC-UONOGXRCSA-N
XLogP1.91
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate
CID 102409974
dimethyl (2R,5R)-5-ethenyl-2-propan-2-yloxolane-3,3-dicarboxylate
CID 102410620
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl (4S)-4-(4-cyanophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35692519
2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
CID 138970341
methyl 4-(4-cyanophenyl)cubane-1-carboxylate
CID 177185351
methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate
CID 134846251
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 90745513

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate?
The IUPAC name of dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate (CID 102409976) is dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccc(C#N)cc2)O1.
What is the InChIKey of dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate?
The InChIKey is GYRINKNBLOELIC-UONOGXRCSA-N. The full InChI is InChI=1S/C17H17NO5/c1-4-13-9-17(15(19)21-2,16(20)22-3)14(23-13)12-7-5-11(10-18)6-8-12/h4-8,13-14H,1,9H2,2-3H3/t13-,14+/m0/s1.
What are the key properties of dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate?
dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate has a molecular weight of 315.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate is sourced from PubChem (CID 102409976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).