5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid

C12H21NO4 — CID 55135986

IUPAC5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCCC1CO
InChIInChI=1S/C12H21NO4/c1-12(2,7-11(16)17)6-10(15)13-5-3-4-9(13)8-14/h9,14H,3-8H2,1-2H3,(H,16,17)
InChIKeyNLXLKRAXAGGTBT-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.86
Rot. Bonds5

About 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 55135986) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID55135986
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCCC1CO
InChIInChI=1S/C12H21NO4/c1-12(2,7-11(16)17)6-10(15)13-5-3-4-9(13)8-14/h9,14H,3-8H2,1-2H3,(H,16,17)
InChIKeyNLXLKRAXAGGTBT-UHFFFAOYSA-N
XLogP0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 116634322
5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62933577
5-[2-(2-hydroxyethyl)piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 55156728
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 107217823
3-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 64678621
3,3,3-trifluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79029042
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 10861156
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 61408914
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 103940379
2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 63680489
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 82747297
3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 107217993

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 55135986) is 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCCC1CO.
What is the InChIKey of 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is NLXLKRAXAGGTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,7-11(16)17)6-10(15)13-5-3-4-9(13)8-14/h9,14H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 55135986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).