1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione

C9H15NO3 — CID 130993876

IUPAC1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CC(O)CC1C
InChIInChI=1S/C9H15NO3/c1-6-3-8(12)5-10(6)9(13)4-7(2)11/h6,8,12H,3-5H2,1-2H3
InChIKeyUNSPNOXZBHAAJA-UHFFFAOYSA-N
MW185.22 g/mol
LogP-0.05
Rot. Bonds2

About 1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione

1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione (PubChem CID 130993876) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione
PubChem CID130993876
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CC(O)CC1C
InChIInChI=1S/C9H15NO3/c1-6-3-8(12)5-10(6)9(13)4-7(2)11/h6,8,12H,3-5H2,1-2H3
InChIKeyUNSPNOXZBHAAJA-UHFFFAOYSA-N
XLogP-0.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione
CID 66057029
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845
tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate
CID 130286925
1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione
CID 114593177
2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one
CID 130684634
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
CID 26026135
(2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
CID 167242697
(2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 163386527
(2-fluoro-1-methylcyclopropyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
CID 131000863
1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 130848384
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
1-(5-hydroxy-2-methylpiperidin-1-yl)butan-1-one
CID 130900482

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione?
The IUPAC name of 1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione (CID 130993876) is 1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione is CC(=O)CC(=O)N1CC(O)CC1C.
What is the InChIKey of 1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione?
The InChIKey is UNSPNOXZBHAAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6-3-8(12)5-10(6)9(13)4-7(2)11/h6,8,12H,3-5H2,1-2H3.
What are the key properties of 1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione?
1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione has a molecular weight of 185.22 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione is sourced from PubChem (CID 130993876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).