3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid

C9H13F2NO4 — CID 89390003

IUPAC3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C9H13F2NO4/c1-2-8(6(13)14)3-9(10,11)5-12(4-8)7(15)16/h2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyRZNMMHFIGJYBGY-UHFFFAOYSA-N
MW237.20 g/mol
LogP1.49
Rot. Bonds2

About 3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid

3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid (PubChem CID 89390003) has the molecular formula C9H13F2NO4 and a molecular weight of 237.20 g/mol. Its IUPAC name is 3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid
PubChem CID89390003
Molecular FormulaC9H13F2NO4
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Name3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C9H13F2NO4/c1-2-8(6(13)14)3-9(10,11)5-12(4-8)7(15)16/h2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyRZNMMHFIGJYBGY-UHFFFAOYSA-N
XLogP1.49
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid?
The IUPAC name of 3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid (CID 89390003) is 3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid is CCC1(C(=O)O)CN(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid?
The InChIKey is RZNMMHFIGJYBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO4/c1-2-8(6(13)14)3-9(10,11)5-12(4-8)7(15)16/h2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid?
3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid has a molecular weight of 237.20 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 89390003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).