2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid

C8H13NO4 — CID 102784452

IUPAC2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid
SMILESCC1CCN(C(=O)C(=O)O)C1CO
InChIInChI=1S/C8H13NO4/c1-5-2-3-9(6(5)4-10)7(11)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)
InChIKeyKFSFSNMGGGKIIX-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.70
Rot. Bonds1

About 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid

2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid (PubChem CID 102784452) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid
PubChem CID102784452
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid
SMILESCC1CCN(C(=O)C(=O)O)C1CO
InChIInChI=1S/C8H13NO4/c1-5-2-3-9(6(5)4-10)7(11)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)
InChIKeyKFSFSNMGGGKIIX-UHFFFAOYSA-N
XLogP-0.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetohydrazide
CID 102784332
methyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102738593
cyclopropyl-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738013
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102738499
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4-methylcyclohexyl)methanone
CID 102737904
2-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]propanoic acid
CID 102783165
2-methylpropyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102785992
2-[ethyl-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]acetic acid
CID 102783342
1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 102783253
2-[tert-butyl-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]acetic acid
CID 102783156
5-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pentan-1-one
CID 107910725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid (CID 102784452) is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid is CC1CCN(C(=O)C(=O)O)C1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid?
The InChIKey is KFSFSNMGGGKIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5-2-3-9(6(5)4-10)7(11)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid?
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid has a molecular weight of 187.19 g/mol, XLogP of -0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 102784452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).