2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one

C9H17NO3 — CID 130684634

IUPAC2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one
SMILESCCC(O)C(=O)N1CC(O)CC1C
InChIInChI=1S/C9H17NO3/c1-3-8(12)9(13)10-5-7(11)4-6(10)2/h6-8,11-12H,3-5H2,1-2H3
InChIKeyJOSMZYQKQYXJMO-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.26
Rot. Bonds2

About 2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one

2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 130684634) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one
PubChem CID130684634
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one
SMILESCCC(O)C(=O)N1CC(O)CC1C
InChIInChI=1S/C9H17NO3/c1-3-8(12)9(13)10-5-7(11)4-6(10)2/h6-8,11-12H,3-5H2,1-2H3
InChIKeyJOSMZYQKQYXJMO-UHFFFAOYSA-N
XLogP-0.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxybutan-1-one
CID 130711049
(2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 163386527
(2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
CID 167242697
1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione
CID 130993876
2-amino-1-(2,4-dimethylpyrrolidin-1-yl)butan-1-one
CID 115734693
tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate
CID 130286925
(2S)-1-(2-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 131497998
2-hydroxy-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 126991157
1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-2-ethylhexan-1-one
CID 113322450
1-fluoro-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide
CID 174285688
(2-fluoro-1-methylcyclopropyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
CID 131000863
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one (CID 130684634) is 2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one is CCC(O)C(=O)N1CC(O)CC1C.
What is the InChIKey of 2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one?
The InChIKey is JOSMZYQKQYXJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-8(12)9(13)10-5-7(11)4-6(10)2/h6-8,11-12H,3-5H2,1-2H3.
What are the key properties of 2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one?
2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 187.24 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 130684634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).