(3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine

C15H21ClFNO — CID 66848657

IUPAC(3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine
SMILESCC(C)C[C@H](Oc1c(F)cccc1Cl)[C@H]1CCNC1
InChIInChI=1S/C15H21ClFNO/c1-10(2)8-14(11-6-7-18-9-11)19-15-12(16)4-3-5-13(15)17/h3-5,10-11,14,18H,6-9H2,1-2H3/t11-,14-/m0/s1
InChIKeyOWZWRUABZKXGDR-FZMZJTMJSA-N
MW285.79 g/mol
LogP3.88
Rot. Bonds5

About (3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine

(3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine (PubChem CID 66848657) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine
PubChem CID66848657
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name(3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine
SMILESCC(C)C[C@H](Oc1c(F)cccc1Cl)[C@H]1CCNC1
InChIInChI=1S/C15H21ClFNO/c1-10(2)8-14(11-6-7-18-9-11)19-15-12(16)4-3-5-13(15)17/h3-5,10-11,14,18H,6-9H2,1-2H3/t11-,14-/m0/s1
InChIKeyOWZWRUABZKXGDR-FZMZJTMJSA-N
XLogP3.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.88
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-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine (CID 66848657) is (3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine is CC(C)C[C@H](Oc1c(F)cccc1Cl)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine?
The InChIKey is OWZWRUABZKXGDR-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-10(2)8-14(11-6-7-18-9-11)19-15-12(16)4-3-5-13(15)17/h3-5,10-11,14,18H,6-9H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine?
(3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine has a molecular weight of 285.79 g/mol, XLogP of 3.88, 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-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine is sourced from PubChem (CID 66848657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).