ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate

C13H22FNO2 — CID 122216753

IUPACethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate
SMILESC=C[C@@H]1C[C@H](CF)N(C(C)C)[C@H]1C(=O)OCC
InChIInChI=1S/C13H22FNO2/c1-5-10-7-11(8-14)15(9(3)4)12(10)13(16)17-6-2/h5,9-12H,1,6-8H2,2-4H3/t10-,11-,12-/m1/s1
InChIKeyWTENRGJIMYIALI-IJLUTSLNSA-N
MW243.32 g/mol
LogP2.17
Rot. Bonds5

About ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate

ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 122216753) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID122216753
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Nameethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate
SMILESC=C[C@@H]1C[C@H](CF)N(C(C)C)[C@H]1C(=O)OCC
InChIInChI=1S/C13H22FNO2/c1-5-10-7-11(8-14)15(9(3)4)12(10)13(16)17-6-2/h5,9-12H,1,6-8H2,2-4H3/t10-,11-,12-/m1/s1
InChIKeyWTENRGJIMYIALI-IJLUTSLNSA-N
XLogP2.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate (CID 122216753) is ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate is C=C[C@@H]1C[C@H](CF)N(C(C)C)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is WTENRGJIMYIALI-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-5-10-7-11(8-14)15(9(3)4)12(10)13(16)17-6-2/h5,9-12H,1,6-8H2,2-4H3/t10-,11-,12-/m1/s1.
What are the key properties of ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate?
ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 243.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 122216753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).