(2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine

C21H32FNO — CID 166925264

IUPAC(2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@H]1CCCN1C(C=C(C)C)CC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C21H32FNO/c1-16(2)13-20(23-12-6-7-19(23)15-24-5)14-21(3,4)17-8-10-18(22)11-9-17/h8-11,13,19-20H,6-7,12,14-15H2,1-5H3/t19-,20?/m1/s1
InChIKeyYWJVJGLKYRGBLH-FIWHBWSRSA-N
MW333.49 g/mol
LogP4.94
Rot. Bonds7

About (2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine

(2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine (PubChem CID 166925264) has the molecular formula C21H32FNO and a molecular weight of 333.49 g/mol. Its IUPAC name is (2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine
PubChem CID166925264
Molecular FormulaC21H32FNO
Molecular Weight333.49 g/mol
Exact Mass333.25
IUPAC Name(2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@H]1CCCN1C(C=C(C)C)CC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C21H32FNO/c1-16(2)13-20(23-12-6-7-19(23)15-24-5)14-21(3,4)17-8-10-18(22)11-9-17/h8-11,13,19-20H,6-7,12,14-15H2,1-5H3/t19-,20?/m1/s1
InChIKeyYWJVJGLKYRGBLH-FIWHBWSRSA-N
XLogP4.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine (CID 166925264) is (2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine is COC[C@H]1CCCN1C(C=C(C)C)CC(C)(C)c1ccc(F)cc1.
What is the InChIKey of (2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine?
The InChIKey is YWJVJGLKYRGBLH-FIWHBWSRSA-N. The full InChI is InChI=1S/C21H32FNO/c1-16(2)13-20(23-12-6-7-19(23)15-24-5)14-21(3,4)17-8-10-18(22)11-9-17/h8-11,13,19-20H,6-7,12,14-15H2,1-5H3/t19-,20?/m1/s1.
What are the key properties of (2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine?
(2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine has a molecular weight of 333.49 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 166925264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).