3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid

C8H15N3O3 — CID 83024200

IUPAC3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid
SMILESCN1CCN(NC(=O)CC(=O)O)CC1
InChIInChI=1S/C8H15N3O3/c1-10-2-4-11(5-3-10)9-7(12)6-8(13)14/h2-6H2,1H3,(H,9,12)(H,13,14)
InChIKeyHAHWZFGYMWMUNQ-UHFFFAOYSA-N
MW201.23 g/mol
LogP-1.26
Rot. Bonds3

About 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid

3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid (PubChem CID 83024200) has the molecular formula C8H15N3O3 and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid
PubChem CID83024200
Molecular FormulaC8H15N3O3
Molecular Weight201.23 g/mol
Exact Mass201.11
IUPAC Name3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid
SMILESCN1CCN(NC(=O)CC(=O)O)CC1
InChIInChI=1S/C8H15N3O3/c1-10-2-4-11(5-3-10)9-7(12)6-8(13)14/h2-6H2,1H3,(H,9,12)(H,13,14)
InChIKeyHAHWZFGYMWMUNQ-UHFFFAOYSA-N
XLogP-1.26
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid (CID 83024200) is 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid is CN1CCN(NC(=O)CC(=O)O)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid?
The InChIKey is HAHWZFGYMWMUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3/c1-10-2-4-11(5-3-10)9-7(12)6-8(13)14/h2-6H2,1H3,(H,9,12)(H,13,14).
What are the key properties of 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid?
3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid has a molecular weight of 201.23 g/mol, XLogP of -1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 83024200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).