(3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one

C7H12FNO2 — CID 118414580

IUPAC(3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1CO
InChIInChI=1S/C7H12FNO2/c1-2-4-5(3-10)9-7(11)6(4)8/h4-6,10H,2-3H2,1H3,(H,9,11)/t4-,5+,6-/m0/s1
InChIKeyIGWNABXPHUHNJI-JKUQZMGJSA-N
MW161.18 g/mol
LogP-0.16
Rot. Bonds2

About (3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one

(3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 118414580) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is (3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one
PubChem CID118414580
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Name(3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1CO
InChIInChI=1S/C7H12FNO2/c1-2-4-5(3-10)9-7(11)6(4)8/h4-6,10H,2-3H2,1H3,(H,9,11)/t4-,5+,6-/m0/s1
InChIKeyIGWNABXPHUHNJI-JKUQZMGJSA-N
XLogP-0.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of (3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one (CID 118414580) is (3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1CO.
What is the InChIKey of (3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is IGWNABXPHUHNJI-JKUQZMGJSA-N. The full InChI is InChI=1S/C7H12FNO2/c1-2-4-5(3-10)9-7(11)6(4)8/h4-6,10H,2-3H2,1H3,(H,9,11)/t4-,5+,6-/m0/s1.
What are the key properties of (3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one?
(3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 161.18 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 118414580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).