methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate

C17H16FNO3 — CID 132539787

IUPACmethyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate
SMILESC=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](c2ccc(F)cc2)[C@H]1C=O
InChIInChI=1S/C17H16FNO3/c1-3-11-8-17(10-19,16(21)22-2)15(14(11)9-20)12-4-6-13(18)7-5-12/h3-7,9,11,14-15H,1,8H2,2H3/t11-,14-,15+,17-/m0/s1
InChIKeyXEANRRAYTWDJIV-RMIITELYSA-N
MW301.32 g/mol
LogP2.61
Rot. Bonds4

About methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate

methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate (PubChem CID 132539787) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate
PubChem CID132539787
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Namemethyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate
SMILESC=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](c2ccc(F)cc2)[C@H]1C=O
InChIInChI=1S/C17H16FNO3/c1-3-11-8-17(10-19,16(21)22-2)15(14(11)9-20)12-4-6-13(18)7-5-12/h3-7,9,11,14-15H,1,8H2,2H3/t11-,14-,15+,17-/m0/s1
InChIKeyXEANRRAYTWDJIV-RMIITELYSA-N
XLogP2.61
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.61
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,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate with MolForge

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Related Compounds

Ethyl gamma-cyano-gamma-methylbenzenebutanoate
CID 99001
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
Ethyl 2-cyano-1,3-dihydroindene-2-carboxylate
CID 251956
Ethyl cyano[4-(4-fluorophenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]acetate
CID 591136
Dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate
CID 2781261
Diethyl 2-cyano-3-(p-fluorophenyl)glutarate
CID 10935698
Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate
CID 236365
Ethyl 5-cyano-5-phenylvalerate
CID 12764929
(3s)-4-Cyano-3-(4-fluorophenyl)butanoic acid methyl ester
CID 11481429
dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate
CID 102086148
ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate
CID 102154825

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate (CID 132539787) is methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate is C=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](c2ccc(F)cc2)[C@H]1C=O.
What is the InChIKey of methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate?
The InChIKey is XEANRRAYTWDJIV-RMIITELYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-3-11-8-17(10-19,16(21)22-2)15(14(11)9-20)12-4-6-13(18)7-5-12/h3-7,9,11,14-15H,1,8H2,2H3/t11-,14-,15+,17-/m0/s1.
What are the key properties of methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate?
methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate has a molecular weight of 301.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate is sourced from PubChem (CID 132539787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).