5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid

C9H13F2NO4 — CID 90311713

IUPAC5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid
SMILESCCOC(=O)C1CN(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C9H13F2NO4/c1-2-16-7(13)6-3-9(10,11)5-12(4-6)8(14)15/h6H,2-5H2,1H3,(H,14,15)
InChIKeySBGKHAXUCNVYCQ-UHFFFAOYSA-N
MW237.20 g/mol
LogP1.18
Rot. Bonds2

About 5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid

5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 90311713) has the molecular formula C9H13F2NO4 and a molecular weight of 237.20 g/mol. Its IUPAC name is 5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID90311713
Molecular FormulaC9H13F2NO4
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Name5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid
SMILESCCOC(=O)C1CN(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C9H13F2NO4/c1-2-16-7(13)6-3-9(10,11)5-12(4-6)8(14)15/h6H,2-5H2,1H3,(H,14,15)
InChIKeySBGKHAXUCNVYCQ-UHFFFAOYSA-N
XLogP1.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid (CID 90311713) is 5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid is CCOC(=O)C1CN(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is SBGKHAXUCNVYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO4/c1-2-16-7(13)6-3-9(10,11)5-12(4-6)8(14)15/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid?
5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 237.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 90311713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).