2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid

C9H18N2O3 — CID 83819489

IUPAC2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C)CC1CO
InChIInChI=1S/C9H18N2O3/c1-7(9(13)14)11-4-3-10(2)5-8(11)6-12/h7-8,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyJUGSJANJOOKTHE-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.93
Rot. Bonds3

About 2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid

2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid (PubChem CID 83819489) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid
PubChem CID83819489
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C)CC1CO
InChIInChI=1S/C9H18N2O3/c1-7(9(13)14)11-4-3-10(2)5-8(11)6-12/h7-8,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyJUGSJANJOOKTHE-UHFFFAOYSA-N
XLogP-0.93
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanimidamide
CID 164654396
2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid
CID 131008220
2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]acetic acid
CID 83817785
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-butan-2-ylpropanamide
CID 80506896
2-chloro-1-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]ethanone
CID 178160134
(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid
CID 134500157
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-pentylpropanamide
CID 80507138
2-(2-ethylpiperidin-1-yl)propanoic acid
CID 20985444
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(2-methylbutan-2-yl)propanamide
CID 80507190
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(ethylcarbamoyl)propanamide
CID 80507114
2-(aminomethyl)-4-methylpiperazine-1-carboxylic acid
CID 70037623
(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 63898251

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid?
The IUPAC name of 2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid (CID 83819489) is 2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C)CC1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid?
The InChIKey is JUGSJANJOOKTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-7(9(13)14)11-4-3-10(2)5-8(11)6-12/h7-8,12H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid?
2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid has a molecular weight of 202.25 g/mol, XLogP of -0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 83819489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).