3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid

C12H19NO4 — CID 68720357

IUPAC3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid
SMILESC=CC1CN(C(=O)O)CCC1CCC(=O)OC
InChIInChI=1S/C12H19NO4/c1-3-9-8-13(12(15)16)7-6-10(9)4-5-11(14)17-2/h3,9-10H,1,4-8H2,2H3,(H,15,16)
InChIKeyXAHRYLGOKIWNNF-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.74
Rot. Bonds4

About 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid

3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid (PubChem CID 68720357) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid
PubChem CID68720357
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid
SMILESC=CC1CN(C(=O)O)CCC1CCC(=O)OC
InChIInChI=1S/C12H19NO4/c1-3-9-8-13(12(15)16)7-6-10(9)4-5-11(14)17-2/h3,9-10H,1,4-8H2,2H3,(H,15,16)
InChIKeyXAHRYLGOKIWNNF-UHFFFAOYSA-N
XLogP1.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid (CID 68720357) is 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid is C=CC1CN(C(=O)O)CCC1CCC(=O)OC.
What is the InChIKey of 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid?
The InChIKey is XAHRYLGOKIWNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-9-8-13(12(15)16)7-6-10(9)4-5-11(14)17-2/h3,9-10H,1,4-8H2,2H3,(H,15,16).
What are the key properties of 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid?
3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68720357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).