3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid

C10H17NO4 — CID 114897379

IUPAC3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCCC1CO
InChIInChI=1S/C10H17NO4/c1-7(10(14)15)9(13)11-5-3-2-4-8(11)6-12/h7-8,12H,2-6H2,1H3,(H,14,15)
InChIKeyOIPISCZOLAONKB-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.08
Rot. Bonds3

About 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid

3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid (PubChem CID 114897379) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid
PubChem CID114897379
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCCC1CO
InChIInChI=1S/C10H17NO4/c1-7(10(14)15)9(13)11-5-3-2-4-8(11)6-12/h7-8,12H,2-6H2,1H3,(H,14,15)
InChIKeyOIPISCZOLAONKB-UHFFFAOYSA-N
XLogP0.08
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one
CID 104891495
2-ethyl-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 43429060
(2S)-2-amino-1-[2-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61155952
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261
3-(2-carbamoylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897445
2-[butan-2-yl-[2-(hydroxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 61407553
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 79029056
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 107217986
2-[tert-butyl-[2-(hydroxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 79256836
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione
CID 11300577
2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 126732263
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897399

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid (CID 114897379) is 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The InChIKey is OIPISCZOLAONKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(10(14)15)9(13)11-5-3-2-4-8(11)6-12/h7-8,12H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid?
3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).