(2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine

C18H26F3NO — CID 155138853

IUPAC(2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine
SMILESCOC[C@@H]1CCCN1CCC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H26F3NO/c1-17(2,10-12-22-11-4-5-16(22)13-23-3)14-6-8-15(9-7-14)18(19,20)21/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m0/s1
InChIKeyWIHSYNSQXFOAFW-INIZCTEOSA-N
MW329.41 g/mol
LogP4.48
Rot. Bonds6

About (2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine

(2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine (PubChem CID 155138853) has the molecular formula C18H26F3NO and a molecular weight of 329.41 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine
PubChem CID155138853
Molecular FormulaC18H26F3NO
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name(2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine
SMILESCOC[C@@H]1CCCN1CCC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H26F3NO/c1-17(2,10-12-22-11-4-5-16(22)13-23-3)14-6-8-15(9-7-14)18(19,20)21/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m0/s1
InChIKeyWIHSYNSQXFOAFW-INIZCTEOSA-N
XLogP4.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine?
The IUPAC name of (2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine (CID 155138853) is (2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine.
What is the SMILES notation for (2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine?
The canonical SMILES for (2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine is COC[C@@H]1CCCN1CCC(C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine?
The InChIKey is WIHSYNSQXFOAFW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26F3NO/c1-17(2,10-12-22-11-4-5-16(22)13-23-3)14-6-8-15(9-7-14)18(19,20)21/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine?
(2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine has a molecular weight of 329.41 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]pyrrolidine is sourced from PubChem (CID 155138853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).