2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid

C10H15NO2 — CID 164652055

IUPAC2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C1CCCN(CC(=C)C(=O)O)C1
InChIInChI=1S/C10H15NO2/c1-8-4-3-5-11(6-8)7-9(2)10(12)13/h1-7H2,(H,12,13)
InChIKeyOOIRVLPCUHIBRF-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.28
Rot. Bonds3

About 2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid

2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid (PubChem CID 164652055) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid
PubChem CID164652055
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C1CCCN(CC(=C)C(=O)O)C1
InChIInChI=1S/C10H15NO2/c1-8-4-3-5-11(6-8)7-9(2)10(12)13/h1-7H2,(H,12,13)
InChIKeyOOIRVLPCUHIBRF-UHFFFAOYSA-N
XLogP1.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid (CID 164652055) is 2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid is C=C1CCCN(CC(=C)C(=O)O)C1.
What is the InChIKey of 2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is OOIRVLPCUHIBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8-4-3-5-11(6-8)7-9(2)10(12)13/h1-7H2,(H,12,13).
What are the key properties of 2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid?
2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 181.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylidenepiperidin-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 164652055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).