(3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one

C8H14FNO2 — CID 175074397

IUPAC(3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one
SMILESCCN1C(=O)[C@@](C)(F)C[C@H]1CO
InChIInChI=1S/C8H14FNO2/c1-3-10-6(5-11)4-8(2,9)7(10)12/h6,11H,3-5H2,1-2H3/t6-,8-/m0/s1
InChIKeyQAJWLSJJHZKBJI-XPUUQOCRSA-N
MW175.20 g/mol
LogP0.33
Rot. Bonds2

About (3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one

(3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one (PubChem CID 175074397) has the molecular formula C8H14FNO2 and a molecular weight of 175.20 g/mol. Its IUPAC name is (3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one
PubChem CID175074397
Molecular FormulaC8H14FNO2
Molecular Weight175.20 g/mol
Exact Mass175.10
IUPAC Name(3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one
SMILESCCN1C(=O)[C@@](C)(F)C[C@H]1CO
InChIInChI=1S/C8H14FNO2/c1-3-10-6(5-11)4-8(2,9)7(10)12/h6,11H,3-5H2,1-2H3/t6-,8-/m0/s1
InChIKeyQAJWLSJJHZKBJI-XPUUQOCRSA-N
XLogP0.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.20
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one?
The IUPAC name of (3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one (CID 175074397) is (3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one is CCN1C(=O)[C@@](C)(F)C[C@H]1CO.
What is the InChIKey of (3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one?
The InChIKey is QAJWLSJJHZKBJI-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H14FNO2/c1-3-10-6(5-11)4-8(2,9)7(10)12/h6,11H,3-5H2,1-2H3/t6-,8-/m0/s1.
What are the key properties of (3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one?
(3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one has a molecular weight of 175.20 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 175074397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).