(3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one

C12H20FNO3 — CID 153436265

IUPAC(3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one
SMILESCC(C)C(=O)[C@@H]1C[C@@H](F)C(=O)N1CC(C)(C)O
InChIInChI=1S/C12H20FNO3/c1-7(2)10(15)9-5-8(13)11(16)14(9)6-12(3,4)17/h7-9,17H,5-6H2,1-4H3/t8-,9+/m1/s1
InChIKeyYRDZSABNMWJMKR-BDAKNGLRSA-N
MW245.29 g/mol
LogP0.92
Rot. Bonds4

About (3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one

(3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one (PubChem CID 153436265) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is (3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one
PubChem CID153436265
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name(3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one
SMILESCC(C)C(=O)[C@@H]1C[C@@H](F)C(=O)N1CC(C)(C)O
InChIInChI=1S/C12H20FNO3/c1-7(2)10(15)9-5-8(13)11(16)14(9)6-12(3,4)17/h7-9,17H,5-6H2,1-4H3/t8-,9+/m1/s1
InChIKeyYRDZSABNMWJMKR-BDAKNGLRSA-N
XLogP0.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one (CID 153436265) is (3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one is CC(C)C(=O)[C@@H]1C[C@@H](F)C(=O)N1CC(C)(C)O.
What is the InChIKey of (3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one?
The InChIKey is YRDZSABNMWJMKR-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-7(2)10(15)9-5-8(13)11(16)14(9)6-12(3,4)17/h7-9,17H,5-6H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of (3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one?
(3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one has a molecular weight of 245.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-fluoro-1-(2-hydroxy-2-methylpropyl)-5-(2-methylpropanoyl)pyrrolidin-2-one is sourced from PubChem (CID 153436265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).