3-tert-butyl-4-fluoro-1-methylpyrrolidine

C9H18FN — CID 58530504

IUPAC3-tert-butyl-4-fluoro-1-methylpyrrolidine
SMILESCN1CC(F)C(C(C)(C)C)C1
InChIInChI=1S/C9H18FN/c1-9(2,3)7-5-11(4)6-8(7)10/h7-8H,5-6H2,1-4H3
InChIKeyPDYMZYRHGFHMQR-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.93
Rot. Bonds

About 3-tert-butyl-4-fluoro-1-methylpyrrolidine

3-tert-butyl-4-fluoro-1-methylpyrrolidine (PubChem CID 58530504) has the molecular formula C9H18FN and a molecular weight of 159.25 g/mol. Its IUPAC name is 3-tert-butyl-4-fluoro-1-methylpyrrolidine.

Molecular Properties

Compound Name3-tert-butyl-4-fluoro-1-methylpyrrolidine
PubChem CID58530504
Molecular FormulaC9H18FN
Molecular Weight159.25 g/mol
Exact Mass159.14
IUPAC Name3-tert-butyl-4-fluoro-1-methylpyrrolidine
SMILESCN1CC(F)C(C(C)(C)C)C1
InChIInChI=1S/C9H18FN/c1-9(2,3)7-5-11(4)6-8(7)10/h7-8H,5-6H2,1-4H3
InChIKeyPDYMZYRHGFHMQR-UHFFFAOYSA-N
XLogP1.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-fluoro-1-methylpyrrolidine?
The IUPAC name of 3-tert-butyl-4-fluoro-1-methylpyrrolidine (CID 58530504) is 3-tert-butyl-4-fluoro-1-methylpyrrolidine.
What is the SMILES notation for 3-tert-butyl-4-fluoro-1-methylpyrrolidine?
The canonical SMILES for 3-tert-butyl-4-fluoro-1-methylpyrrolidine is CN1CC(F)C(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-4-fluoro-1-methylpyrrolidine?
The InChIKey is PDYMZYRHGFHMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FN/c1-9(2,3)7-5-11(4)6-8(7)10/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-4-fluoro-1-methylpyrrolidine?
3-tert-butyl-4-fluoro-1-methylpyrrolidine has a molecular weight of 159.25 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-fluoro-1-methylpyrrolidine is sourced from PubChem (CID 58530504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).