3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol

C12H24N2O7 — CID 67830398

IUPAC3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol
SMILESNCCC(=O)O.O=C(O)C(=O)O.OCCC1CCNCC1
InChIInChI=1S/C7H15NO.C3H7NO2.C2H2O4/c9-6-3-7-1-4-8-5-2-7;4-2-1-3(5)6;3-1(4)2(5)6/h7-9H,1-6H2;1-2,4H2,(H,5,6);(H,3,4)(H,5,6)
InChIKeyORNMKAUTMIHJQY-UHFFFAOYSA-N
MW308.33 g/mol
LogP-1.06
Rot. Bonds4

About 3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol

3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol (PubChem CID 67830398) has the molecular formula C12H24N2O7 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol.

Molecular Properties

Compound Name3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol
PubChem CID67830398
Molecular FormulaC12H24N2O7
Molecular Weight308.33 g/mol
Exact Mass308.16
IUPAC Name3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol
SMILESNCCC(=O)O.O=C(O)C(=O)O.OCCC1CCNCC1
InChIInChI=1S/C7H15NO.C3H7NO2.C2H2O4/c9-6-3-7-1-4-8-5-2-7;4-2-1-3(5)6;3-1(4)2(5)6/h7-9H,1-6H2;1-2,4H2,(H,5,6);(H,3,4)(H,5,6)
InChIKeyORNMKAUTMIHJQY-UHFFFAOYSA-N
XLogP-1.06
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.33
LogP ≤ 5-1.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol?
The IUPAC name of 3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol (CID 67830398) is 3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol.
What is the SMILES notation for 3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol?
The canonical SMILES for 3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol is NCCC(=O)O.O=C(O)C(=O)O.OCCC1CCNCC1.
What is the InChIKey of 3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol?
The InChIKey is ORNMKAUTMIHJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.C3H7NO2.C2H2O4/c9-6-3-7-1-4-8-5-2-7;4-2-1-3(5)6;3-1(4)2(5)6/h7-9H,1-6H2;1-2,4H2,(H,5,6);(H,3,4)(H,5,6).
What are the key properties of 3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol?
3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol has a molecular weight of 308.33 g/mol, XLogP of -1.06, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanoic acid;oxalic acid;2-piperidin-4-ylethanol is sourced from PubChem (CID 67830398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).