(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine

C13H17F2N — CID 70897405

IUPAC(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine
SMILESC[C@@H]1CC[C@H](CCc2ccc(F)c(F)c2)N1
InChIInChI=1S/C13H17F2N/c1-9-2-5-11(16-9)6-3-10-4-7-12(14)13(15)8-10/h4,7-9,11,16H,2-3,5-6H2,1H3/t9-,11-/m1/s1
InChIKeyPCWJSVMXOOMHOZ-MWLCHTKSSA-N
MW225.28 g/mol
LogP3.04
Rot. Bonds3

About (2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine

(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine (PubChem CID 70897405) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is (2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine.

Molecular Properties

Compound Name(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine
PubChem CID70897405
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine
SMILESC[C@@H]1CC[C@H](CCc2ccc(F)c(F)c2)N1
InChIInChI=1S/C13H17F2N/c1-9-2-5-11(16-9)6-3-10-4-7-12(14)13(15)8-10/h4,7-9,11,16H,2-3,5-6H2,1H3/t9-,11-/m1/s1
InChIKeyPCWJSVMXOOMHOZ-MWLCHTKSSA-N
XLogP3.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine?
The IUPAC name of (2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine (CID 70897405) is (2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine.
What is the SMILES notation for (2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine?
The canonical SMILES for (2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine is C[C@@H]1CC[C@H](CCc2ccc(F)c(F)c2)N1.
What is the InChIKey of (2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine?
The InChIKey is PCWJSVMXOOMHOZ-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H17F2N/c1-9-2-5-11(16-9)6-3-10-4-7-12(14)13(15)8-10/h4,7-9,11,16H,2-3,5-6H2,1H3/t9-,11-/m1/s1.
What are the key properties of (2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine?
(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine has a molecular weight of 225.28 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine is sourced from PubChem (CID 70897405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).