2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid

C11H15F2NO4 — CID 152690947

IUPAC2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid
SMILESCCOC(=O)C=CC1CCC(F)(F)CN1C(=O)O
InChIInChI=1S/C11H15F2NO4/c1-2-18-9(15)4-3-8-5-6-11(12,13)7-14(8)10(16)17/h3-4,8H,2,5-7H2,1H3,(H,16,17)
InChIKeyZPNWKRUNUOUGIY-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.88
Rot. Bonds3

About 2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid

2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid (PubChem CID 152690947) has the molecular formula C11H15F2NO4 and a molecular weight of 263.24 g/mol. Its IUPAC name is 2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid
PubChem CID152690947
Molecular FormulaC11H15F2NO4
Molecular Weight263.24 g/mol
Exact Mass263.10
IUPAC Name2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid
SMILESCCOC(=O)C=CC1CCC(F)(F)CN1C(=O)O
InChIInChI=1S/C11H15F2NO4/c1-2-18-9(15)4-3-8-5-6-11(12,13)7-14(8)10(16)17/h3-4,8H,2,5-7H2,1H3,(H,16,17)
InChIKeyZPNWKRUNUOUGIY-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.88
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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Related Compounds

4-(2-Ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
CID 68524263
(4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
CID 69052401
(4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
CID 69052404
(4Z)-4-(2-ethoxy-2-oxoethylidene)-3,3-difluoropiperidine-1-carboxylic acid
CID 69671838
4-(2-Ethoxy-2-oxoethylidene)-3,3-difluoropiperidine-1-carboxylic acid
CID 69671840
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate
CID 118102835
tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate
CID 121483189
(S)-tert-butyl 2-(3-ethoxy-3-oxoprop-1-en-1-yl)-5,5-difluoropiperidine-1-carboxylate
CID 121483199
ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate
CID 122416810
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylic acid
CID 126721324
(R)-tert-butyl 2-(3-ethoxy-3-oxoprop-1-en-1-yl)-5,5-difluoropiperidine-1-carboxylate
CID 131748747
tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate
CID 140752907

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid?
The IUPAC name of 2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid (CID 152690947) is 2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for 2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid is CCOC(=O)C=CC1CCC(F)(F)CN1C(=O)O.
What is the InChIKey of 2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid?
The InChIKey is ZPNWKRUNUOUGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO4/c1-2-18-9(15)4-3-8-5-6-11(12,13)7-14(8)10(16)17/h3-4,8H,2,5-7H2,1H3,(H,16,17).
What are the key properties of 2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid?
2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid has a molecular weight of 263.24 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 152690947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).