(3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine

C16H24FNO2 — CID 88590233

IUPAC(3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine
SMILESCCOOC[C@]1(C)CN(Cc2ccccc2)C[C@H]1CF
InChIInChI=1S/C16H24FNO2/c1-3-19-20-13-16(2)12-18(11-15(16)9-17)10-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyOGVKXQJFUPXVNK-CVEARBPZSA-N
MW281.37 g/mol
LogP3.06
Rot. Bonds7

About (3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine

(3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine (PubChem CID 88590233) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine
PubChem CID88590233
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Name(3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine
SMILESCCOOC[C@]1(C)CN(Cc2ccccc2)C[C@H]1CF
InChIInChI=1S/C16H24FNO2/c1-3-19-20-13-16(2)12-18(11-15(16)9-17)10-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyOGVKXQJFUPXVNK-CVEARBPZSA-N
XLogP3.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine?
The IUPAC name of (3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine (CID 88590233) is (3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine.
What is the SMILES notation for (3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine?
The canonical SMILES for (3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine is CCOOC[C@]1(C)CN(Cc2ccccc2)C[C@H]1CF.
What is the InChIKey of (3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine?
The InChIKey is OGVKXQJFUPXVNK-CVEARBPZSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-3-19-20-13-16(2)12-18(11-15(16)9-17)10-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine?
(3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine has a molecular weight of 281.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3-(ethylperoxymethyl)-4-(fluoromethyl)-3-methylpyrrolidine is sourced from PubChem (CID 88590233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).