(3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine

C22H28FNO — CID 172512417

IUPAC(3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine
SMILESCCOC[C@]1(CCc2ccc(F)cc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H28FNO/c1-2-25-18-22(13-12-19-8-10-21(23)11-9-19)14-15-24(17-22)16-20-6-4-3-5-7-20/h3-11H,2,12-18H2,1H3/t22-/m1/s1
InChIKeyZMMNGWCMIDMIPV-JOCHJYFZSA-N
MW341.47 g/mol
LogP4.69
Rot. Bonds8

About (3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine

(3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine (PubChem CID 172512417) has the molecular formula C22H28FNO and a molecular weight of 341.47 g/mol. Its IUPAC name is (3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine
PubChem CID172512417
Molecular FormulaC22H28FNO
Molecular Weight341.47 g/mol
Exact Mass341.22
IUPAC Name(3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine
SMILESCCOC[C@]1(CCc2ccc(F)cc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H28FNO/c1-2-25-18-22(13-12-19-8-10-21(23)11-9-19)14-15-24(17-22)16-20-6-4-3-5-7-20/h3-11H,2,12-18H2,1H3/t22-/m1/s1
InChIKeyZMMNGWCMIDMIPV-JOCHJYFZSA-N
XLogP4.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(4-Fluorobenzyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 16191979
[4-Benzyl-1-(2,3-difluorobenzyl)-4-piperidinyl]methanol
CID 16191556
[1-(2,5-Difluorobenzyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 16190999
[4-(2-Phenylethyl)-1-(2,3,6-trifluorobenzyl)-4-piperidinyl]methanol
CID 16191752
[8-(2,4-Difluorobenzyl)-2-methyl-2,8-diazaspiro[4.5]dec-4-yl]methyl methyl ether
CID 91922080
(4R)-10-[(4-fluorophenyl)methyl]-4-phenyl-1-oxa-10-azaspiro[5.6]dodecane
CID 178295230
[(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol
CID 166450923
9-(4-Tert-butylbenzyl)-4-fluoro-1-oxa-9-azaspiro[5.5]undecane
CID 171919199
[4-Benzyl-1-(3-fluorobenzyl)-4-piperidinyl]methanol
CID 45594632
[(3S)-1-[(4-fluorophenyl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 92437117
(5S)-7-[(2,6-difluorophenyl)methyl]-2-oxa-7-azaspiro[4.4]nonane
CID 164633921
1-[3-[3-(4-Fluoro-3-methylphenyl)propoxy]propyl]pyrrolidine
CID 11978616

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine?
The IUPAC name of (3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine (CID 172512417) is (3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine.
What is the SMILES notation for (3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine?
The canonical SMILES for (3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine is CCOC[C@]1(CCc2ccc(F)cc2)CCN(Cc2ccccc2)C1.
What is the InChIKey of (3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine?
The InChIKey is ZMMNGWCMIDMIPV-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28FNO/c1-2-25-18-22(13-12-19-8-10-21(23)11-9-19)14-15-24(17-22)16-20-6-4-3-5-7-20/h3-11H,2,12-18H2,1H3/t22-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine?
(3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine has a molecular weight of 341.47 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine is sourced from PubChem (CID 172512417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).