5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid

C11H18F2N2O3 — CID 83993007

IUPAC5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid
SMILESCCC(=O)N1CC(NCC(F)F)CC(C(=O)O)C1
InChIInChI=1S/C11H18F2N2O3/c1-2-10(16)15-5-7(11(17)18)3-8(6-15)14-4-9(12)13/h7-9,14H,2-6H2,1H3,(H,17,18)
InChIKeyXPIIIOBOMCHZQV-UHFFFAOYSA-N
MW264.27 g/mol
LogP0.55
Rot. Bonds5

About 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid

5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid (PubChem CID 83993007) has the molecular formula C11H18F2N2O3 and a molecular weight of 264.27 g/mol. Its IUPAC name is 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid
PubChem CID83993007
Molecular FormulaC11H18F2N2O3
Molecular Weight264.27 g/mol
Exact Mass264.13
IUPAC Name5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid
SMILESCCC(=O)N1CC(NCC(F)F)CC(C(=O)O)C1
InChIInChI=1S/C11H18F2N2O3/c1-2-10(16)15-5-7(11(17)18)3-8(6-15)14-4-9(12)13/h7-9,14H,2-6H2,1H3,(H,17,18)
InChIKeyXPIIIOBOMCHZQV-UHFFFAOYSA-N
XLogP0.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate
CID 83993008
5-(2,2-difluoroethylamino)-1-methylpiperidine-3-carboxylic acid
CID 83992756
methyl 5-(2-methylpropylamino)-1-propanoylpiperidine-3-carboxylate
CID 83994391
1-(2-acetamidoethyl)-5-(2,2-difluoroethylamino)piperidine-3-carboxylic acid
CID 83993434
methyl 1-acetyl-5-(2,2-difluoroethylamino)piperidine-3-carboxylate
CID 83992984
methyl 5-(2,2-difluoroethylamino)-1-propylpiperidine-3-carboxylate
CID 83992828
5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid
CID 68761386
1-butanoyl-5-(cyclohexylmethylamino)piperidine-3-carboxylic acid
CID 83998555
ethyl 3-(2,2-difluoroethylamino)-5-ethylpiperidine-1-carboxylate
CID 83992937
1-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one
CID 83992307
1-propyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid
CID 83992134
1-carbamoyl-5-(2,2-dimethylpropylamino)piperidine-3-carboxylic acid
CID 83995032

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid?
The IUPAC name of 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid (CID 83993007) is 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid?
The canonical SMILES for 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid is CCC(=O)N1CC(NCC(F)F)CC(C(=O)O)C1.
What is the InChIKey of 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid?
The InChIKey is XPIIIOBOMCHZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O3/c1-2-10(16)15-5-7(11(17)18)3-8(6-15)14-4-9(12)13/h7-9,14H,2-6H2,1H3,(H,17,18).
What are the key properties of 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid?
5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid has a molecular weight of 264.27 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid is sourced from PubChem (CID 83993007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).