(3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one

C11H13NO2 — CID 138523438

IUPAC(3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one
SMILESO=C1NC[C@@H](CO)[C@@H]1c1ccccc1
InChIInChI=1S/C11H13NO2/c13-7-9-6-12-11(14)10(9)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,12,14)/t9-,10-/m0/s1
InChIKeyMYRPPOWILBQNPQ-UWVGGRQHSA-N
MW191.23 g/mol
LogP0.51
Rot. Bonds2

About (3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one

(3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one (PubChem CID 138523438) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one
PubChem CID138523438
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one
SMILESO=C1NC[C@@H](CO)[C@@H]1c1ccccc1
InChIInChI=1S/C11H13NO2/c13-7-9-6-12-11(14)10(9)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,12,14)/t9-,10-/m0/s1
InChIKeyMYRPPOWILBQNPQ-UWVGGRQHSA-N
XLogP0.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one?
The IUPAC name of (3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one (CID 138523438) is (3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one?
The canonical SMILES for (3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one is O=C1NC[C@@H](CO)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one?
The InChIKey is MYRPPOWILBQNPQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H13NO2/c13-7-9-6-12-11(14)10(9)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,12,14)/t9-,10-/m0/s1.
What are the key properties of (3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one?
(3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one has a molecular weight of 191.23 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one is sourced from PubChem (CID 138523438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).