(3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine

C15H22FNO — CID 66848282

IUPAC(3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine
SMILESCC(C)C[C@H](Oc1ccccc1F)[C@H]1CCNC1
InChIInChI=1S/C15H22FNO/c1-11(2)9-15(12-7-8-17-10-12)18-14-6-4-3-5-13(14)16/h3-6,11-12,15,17H,7-10H2,1-2H3/t12-,15-/m0/s1
InChIKeyXHXOMUXBIXPNKG-WFASDCNBSA-N
MW251.34 g/mol
LogP3.23
Rot. Bonds5

About (3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine

(3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine (PubChem CID 66848282) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine
PubChem CID66848282
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name(3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine
SMILESCC(C)C[C@H](Oc1ccccc1F)[C@H]1CCNC1
InChIInChI=1S/C15H22FNO/c1-11(2)9-15(12-7-8-17-10-12)18-14-6-4-3-5-13(14)16/h3-6,11-12,15,17H,7-10H2,1-2H3/t12-,15-/m0/s1
InChIKeyXHXOMUXBIXPNKG-WFASDCNBSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine (CID 66848282) is (3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine is CC(C)C[C@H](Oc1ccccc1F)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine?
The InChIKey is XHXOMUXBIXPNKG-WFASDCNBSA-N. The full InChI is InChI=1S/C15H22FNO/c1-11(2)9-15(12-7-8-17-10-12)18-14-6-4-3-5-13(14)16/h3-6,11-12,15,17H,7-10H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine?
(3S)-3-[(1S)-1-(2-fluorophenoxy)-3-methylbutyl]pyrrolidine has a molecular weight of 251.34 g/mol, XLogP of 3.23, 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-fluorophenoxy)-3-methylbutyl]pyrrolidine is sourced from PubChem (CID 66848282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).