(5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one

C13H17NO3 — CID 118414596

IUPAC(5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESO=C1N[C@H](CO)CC1COCc1ccccc1
InChIInChI=1S/C13H17NO3/c15-7-12-6-11(13(16)14-12)9-17-8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,14,16)/t11?,12-/m0/s1
InChIKeySPKZBCVKORSQTB-KIYNQFGBSA-N
MW235.28 g/mol
LogP0.70
Rot. Bonds5

About (5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one

(5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one (PubChem CID 118414596) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one
PubChem CID118414596
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESO=C1N[C@H](CO)CC1COCc1ccccc1
InChIInChI=1S/C13H17NO3/c15-7-12-6-11(13(16)14-12)9-17-8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,14,16)/t11?,12-/m0/s1
InChIKeySPKZBCVKORSQTB-KIYNQFGBSA-N
XLogP0.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one (CID 118414596) is (5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one is O=C1N[C@H](CO)CC1COCc1ccccc1.
What is the InChIKey of (5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The InChIKey is SPKZBCVKORSQTB-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H17NO3/c15-7-12-6-11(13(16)14-12)9-17-8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,14,16)/t11?,12-/m0/s1.
What are the key properties of (5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one?
(5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one has a molecular weight of 235.28 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 118414596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).