3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid

C10H18N2O3 — CID 2050713

IUPAC3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid
SMILESCC(C)N1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C10H18N2O3/c1-8(2)11-3-5-12(6-4-11)9(13)7-10(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyNQFVSJRSPCZXTH-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.01
Rot. Bonds3

About 3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid

3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid (PubChem CID 2050713) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid
PubChem CID2050713
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid
SMILESCC(C)N1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C10H18N2O3/c1-8(2)11-3-5-12(6-4-11)9(13)7-10(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyNQFVSJRSPCZXTH-UHFFFAOYSA-N
XLogP0.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid (CID 2050713) is 3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid is CC(C)N1CCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid?
The InChIKey is NQFVSJRSPCZXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-8(2)11-3-5-12(6-4-11)9(13)7-10(14)15/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid?
3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 2050713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).