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

C21H32FNO — CID 170659390

IUPAC(2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1[C@@H](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-/m0/s1
InChIKeyYWJVJGLKYRGBLH-PMACEKPBSA-N
MW333.49 g/mol
LogP4.94
Rot. Bonds7

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

(2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine (PubChem CID 170659390) has the molecular formula C21H32FNO and a molecular weight of 333.49 g/mol. Its IUPAC name is (2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine
PubChem CID170659390
Molecular FormulaC21H32FNO
Molecular Weight333.49 g/mol
Exact Mass333.25
IUPAC Name(2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1[C@@H](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-/m0/s1
InChIKeyYWJVJGLKYRGBLH-PMACEKPBSA-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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Related Compounds

US11214540, Example 58
CID 142475228
US11214540, Example 179
CID 142475280
US11214540, Example 36
CID 142475381
US11214540, Example 83
CID 155139025
US11214540, Example 85
CID 166596224
[1-(3-Phenylbutyl)-2-pyrrolidinyl]methanol
CID 3864788
(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-amine
CID 11572719
(3R)-3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine
CID 71040970
3-(4-Fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrrolidine
CID 71041197
(3R)-3-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine
CID 71041218
(3R)-3-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine
CID 71041234
(3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine
CID 71041412

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine (CID 170659390) is (2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine is COC[C@@H]1CCCN1[C@@H](C=C(C)C)CC(C)(C)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine?
The InChIKey is YWJVJGLKYRGBLH-PMACEKPBSA-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-/m0/s1.
What are the key properties of (2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine?
(2S)-1-[(4R)-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 (2S)-1-[(4R)-6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 170659390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).