3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid

C9H14F2N2O3 — CID 175043058

IUPAC3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid
SMILESO=C(NCC(F)F)C1CCCN(C(=O)O)C1
InChIInChI=1S/C9H14F2N2O3/c10-7(11)4-12-8(14)6-2-1-3-13(5-6)9(15)16/h6-7H,1-5H2,(H,12,14)(H,15,16)
InChIKeyOKPOMDJKEMDAIH-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.76
Rot. Bonds3

About 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid

3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid (PubChem CID 175043058) has the molecular formula C9H14F2N2O3 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid
PubChem CID175043058
Molecular FormulaC9H14F2N2O3
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid
SMILESO=C(NCC(F)F)C1CCCN(C(=O)O)C1
InChIInChI=1S/C9H14F2N2O3/c10-7(11)4-12-8(14)6-2-1-3-13(5-6)9(15)16/h6-7H,1-5H2,(H,12,14)(H,15,16)
InChIKeyOKPOMDJKEMDAIH-UHFFFAOYSA-N
XLogP0.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid (CID 175043058) is 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid is O=C(NCC(F)F)C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid?
The InChIKey is OKPOMDJKEMDAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O3/c10-7(11)4-12-8(14)6-2-1-3-13(5-6)9(15)16/h6-7H,1-5H2,(H,12,14)(H,15,16).
What are the key properties of 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid?
3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid has a molecular weight of 236.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 175043058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).