3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one

C17H25NO3 — CID 59373349

IUPAC3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one
SMILESCC1(C)CC(CO)(CCCOCc2ccccc2)C(=O)N1
InChIInChI=1S/C17H25NO3/c1-16(2)12-17(13-19,15(20)18-16)9-6-10-21-11-14-7-4-3-5-8-14/h3-5,7-8,19H,6,9-13H2,1-2H3,(H,18,20)
InChIKeyACCHOUSXULYEAE-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.26
Rot. Bonds7

About 3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one

3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one (PubChem CID 59373349) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one
PubChem CID59373349
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one
SMILESCC1(C)CC(CO)(CCCOCc2ccccc2)C(=O)N1
InChIInChI=1S/C17H25NO3/c1-16(2)12-17(13-19,15(20)18-16)9-6-10-21-11-14-7-4-3-5-8-14/h3-5,7-8,19H,6,9-13H2,1-2H3,(H,18,20)
InChIKeyACCHOUSXULYEAE-UHFFFAOYSA-N
XLogP2.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 118414341
(3R,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 118414513
(3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 118414602
(3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 118414643
3-Fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 123153726
(3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 144937063
(4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 166972402
(5R)-5-(hydroxymethyl)-5-[(1R)-2-methyl-1-phenylmethoxypropyl]pyrrolidin-2-one
CID 135039833
3-(Azidomethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one
CID 59373411
Ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate
CID 59373464
(5S)-3-((Benzyloxy)methyl)-5-(hydroxymethyl)pyrrolidin-2-one
CID 118414596
(3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 118426557

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one?
The IUPAC name of 3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one (CID 59373349) is 3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one?
The canonical SMILES for 3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one is CC1(C)CC(CO)(CCCOCc2ccccc2)C(=O)N1.
What is the InChIKey of 3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one?
The InChIKey is ACCHOUSXULYEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-16(2)12-17(13-19,15(20)18-16)9-6-10-21-11-14-7-4-3-5-8-14/h3-5,7-8,19H,6,9-13H2,1-2H3,(H,18,20).
What are the key properties of 3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one?
3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one has a molecular weight of 291.39 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one is sourced from PubChem (CID 59373349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).