3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid

C12H20N2O2 — CID 79896788

IUPAC3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CN1CCC(N2CCCCC2)C1
InChIInChI=1S/C12H20N2O2/c15-12(16)5-9-13-8-4-11(10-13)14-6-2-1-3-7-14/h5,9,11H,1-4,6-8,10H2,(H,15,16)
InChIKeyDGJFDMXFHFEOQK-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.14
Rot. Bonds3

About 3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid

3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid (PubChem CID 79896788) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid
PubChem CID79896788
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CN1CCC(N2CCCCC2)C1
InChIInChI=1S/C12H20N2O2/c15-12(16)5-9-13-8-4-11(10-13)14-6-2-1-3-7-14/h5,9,11H,1-4,6-8,10H2,(H,15,16)
InChIKeyDGJFDMXFHFEOQK-UHFFFAOYSA-N
XLogP1.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid (CID 79896788) is 3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid is O=C(O)C=CN1CCC(N2CCCCC2)C1.
What is the InChIKey of 3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid?
The InChIKey is DGJFDMXFHFEOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c15-12(16)5-9-13-8-4-11(10-13)14-6-2-1-3-7-14/h5,9,11H,1-4,6-8,10H2,(H,15,16).
What are the key properties of 3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid?
3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid has a molecular weight of 224.30 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 79896788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).