5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one

C9H16FNO — CID 126704185

IUPAC5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C(F)CC1C(C)(C)C
InChIInChI=1S/C9H16FNO/c1-9(2,3)7-5-6(10)8(12)11(7)4/h6-7H,5H2,1-4H3
InChIKeyDHHBULOXXDIHEL-UHFFFAOYSA-N
MW173.23 g/mol
LogP1.60
Rot. Bonds

About 5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one

5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one (PubChem CID 126704185) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one
PubChem CID126704185
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C(F)CC1C(C)(C)C
InChIInChI=1S/C9H16FNO/c1-9(2,3)7-5-6(10)8(12)11(7)4/h6-7H,5H2,1-4H3
InChIKeyDHHBULOXXDIHEL-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one?
The IUPAC name of 5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one (CID 126704185) is 5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one.
What is the SMILES notation for 5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one?
The canonical SMILES for 5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one is CN1C(=O)C(F)CC1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one?
The InChIKey is DHHBULOXXDIHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO/c1-9(2,3)7-5-6(10)8(12)11(7)4/h6-7H,5H2,1-4H3.
What are the key properties of 5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one?
5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one has a molecular weight of 173.23 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-fluoro-1-methylpyrrolidin-2-one is sourced from PubChem (CID 126704185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).