(3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one

C14H19NO3 — CID 118426557

IUPAC(3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESC[C@@H]1[C@H](COCc2ccccc2)C(=O)N[C@@H]1CO
InChIInChI=1S/C14H19NO3/c1-10-12(14(17)15-13(10)7-16)9-18-8-11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,15,17)/t10-,12+,13-/m1/s1
InChIKeyUKRHZZMGAKVSKG-KGYLQXTDSA-N
MW249.31 g/mol
LogP0.95
Rot. Bonds5

About (3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one

(3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one (PubChem CID 118426557) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one
PubChem CID118426557
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESC[C@@H]1[C@H](COCc2ccccc2)C(=O)N[C@@H]1CO
InChIInChI=1S/C14H19NO3/c1-10-12(14(17)15-13(10)7-16)9-18-8-11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,15,17)/t10-,12+,13-/m1/s1
InChIKeyUKRHZZMGAKVSKG-KGYLQXTDSA-N
XLogP0.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The IUPAC name of (3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one (CID 118426557) is (3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one is C[C@@H]1[C@H](COCc2ccccc2)C(=O)N[C@@H]1CO.
What is the InChIKey of (3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The InChIKey is UKRHZZMGAKVSKG-KGYLQXTDSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-12(14(17)15-13(10)7-16)9-18-8-11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,15,17)/t10-,12+,13-/m1/s1.
What are the key properties of (3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one?
(3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one has a molecular weight of 249.31 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 118426557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).