3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid

C11H20N2O3 — CID 91606096

IUPAC3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid
SMILES[H]/N=C(/COCCN1CCCCC1)CC(=O)O
InChIInChI=1S/C11H20N2O3/c12-10(8-11(14)15)9-16-7-6-13-4-2-1-3-5-13/h12H,1-9H2,(H,14,15)/b12-10+
InChIKeyHHAOVRQBFSXCCA-ZRDIBKRKSA-N
MW228.29 g/mol
LogP0.98
Rot. Bonds7

About 3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid

3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid (PubChem CID 91606096) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid.

Molecular Properties

Compound Name3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid
PubChem CID91606096
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid
SMILES[H]/N=C(/COCCN1CCCCC1)CC(=O)O
InChIInChI=1S/C11H20N2O3/c12-10(8-11(14)15)9-16-7-6-13-4-2-1-3-5-13/h12H,1-9H2,(H,14,15)/b12-10+
InChIKeyHHAOVRQBFSXCCA-ZRDIBKRKSA-N
XLogP0.98
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Piperidin-1-ylethyl 3-iminobutanoate
CID 53959884
4-[2-(Dimethylamino)ethoxy]-3-iminobutanoic acid
CID 54506904

Frequently Asked Questions

What is the IUPAC name of 3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid?
The IUPAC name of 3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid (CID 91606096) is 3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid.
What is the SMILES notation for 3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid?
The canonical SMILES for 3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid is [H]/N=C(/COCCN1CCCCC1)CC(=O)O.
What is the InChIKey of 3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid?
The InChIKey is HHAOVRQBFSXCCA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H20N2O3/c12-10(8-11(14)15)9-16-7-6-13-4-2-1-3-5-13/h12H,1-9H2,(H,14,15)/b12-10+.
What are the key properties of 3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid?
3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4-(2-piperidin-1-ylethoxy)butanoic acid is sourced from PubChem (CID 91606096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).