3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid

C11H16FNO4 — CID 126721324

IUPAC3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid
SMILESCCOC(=O)/C=C/C1(F)CCCN(C(=O)O)C1
InChIInChI=1S/C11H16FNO4/c1-2-17-9(14)4-6-11(12)5-3-7-13(8-11)10(15)16/h4,6H,2-3,5,7-8H2,1H3,(H,15,16)/b6-4+
InChIKeySJUBDWWOLWECEW-GQCTYLIASA-N
MW245.25 g/mol
LogP1.59
Rot. Bonds3

About 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid

3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 126721324) has the molecular formula C11H16FNO4 and a molecular weight of 245.25 g/mol. Its IUPAC name is 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid
PubChem CID126721324
Molecular FormulaC11H16FNO4
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid
SMILESCCOC(=O)/C=C/C1(F)CCCN(C(=O)O)C1
InChIInChI=1S/C11H16FNO4/c1-2-17-9(14)4-6-11(12)5-3-7-13(8-11)10(15)16/h4,6H,2-3,5,7-8H2,1H3,(H,15,16)/b6-4+
InChIKeySJUBDWWOLWECEW-GQCTYLIASA-N
XLogP1.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.59
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-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid (CID 126721324) is 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid is CCOC(=O)/C=C/C1(F)CCCN(C(=O)O)C1.
What is the InChIKey of 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is SJUBDWWOLWECEW-GQCTYLIASA-N. The full InChI is InChI=1S/C11H16FNO4/c1-2-17-9(14)4-6-11(12)5-3-7-13(8-11)10(15)16/h4,6H,2-3,5,7-8H2,1H3,(H,15,16)/b6-4+.
What are the key properties of 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid?
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 245.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 126721324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).