(3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine

C15H22FNO — CID 66848796

IUPAC(3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine
SMILESCCc1cc(F)ccc1O[C@@H](CC)[C@H]1CCNC1
InChIInChI=1S/C15H22FNO/c1-3-11-9-13(16)5-6-15(11)18-14(4-2)12-7-8-17-10-12/h5-6,9,12,14,17H,3-4,7-8,10H2,1-2H3/t12-,14-/m0/s1
InChIKeyWJBULMKKSNWZJX-JSGCOSHPSA-N
MW251.34 g/mol
LogP3.15
Rot. Bonds5

About (3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine

(3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine (PubChem CID 66848796) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine
PubChem CID66848796
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name(3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine
SMILESCCc1cc(F)ccc1O[C@@H](CC)[C@H]1CCNC1
InChIInChI=1S/C15H22FNO/c1-3-11-9-13(16)5-6-15(11)18-14(4-2)12-7-8-17-10-12/h5-6,9,12,14,17H,3-4,7-8,10H2,1-2H3/t12-,14-/m0/s1
InChIKeyWJBULMKKSNWZJX-JSGCOSHPSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine
CID 66891945
[2-(1-pyrrolidin-3-ylpropoxy)phenyl]methanol
CID 22276061
(3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine
CID 66890259
(3S)-3-(1-naphthalen-1-yloxypropyl)pyrrolidine
CID 66892345
4-(2-ethyl-4-fluorophenoxy)piperidine
CID 22397525
3-[(1S)-1-(4-chloro-2,6-difluorophenoxy)propyl]pyrrolidine
CID 66889861
(3S)-3-[(1S)-1-(3,5-difluoro-4-methoxyphenoxy)propyl]pyrrolidine
CID 66892314
3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine
CID 66891700
3-[1-(4-methylphenoxy)propyl]pyrrolidine
CID 173284733
(3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine
CID 66892006
(3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine
CID 66892286
3-[(1R)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine
CID 66891634

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine (CID 66848796) is (3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine is CCc1cc(F)ccc1O[C@@H](CC)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine?
The InChIKey is WJBULMKKSNWZJX-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22FNO/c1-3-11-9-13(16)5-6-15(11)18-14(4-2)12-7-8-17-10-12/h5-6,9,12,14,17H,3-4,7-8,10H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine?
(3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine has a molecular weight of 251.34 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine is sourced from PubChem (CID 66848796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).