1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid

C20H24F2N2O4 — CID 122107830

IUPAC1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)C1(c2c(F)cccc2F)CCC1
InChIInChI=1S/C20H24F2N2O4/c1-23(12-16(25)24-10-6-13(7-11-24)18(26)27)19(28)20(8-3-9-20)17-14(21)4-2-5-15(17)22/h2,4-5,13H,3,6-12H2,1H3,(H,26,27)
InChIKeyOEUQMAAOSCFGTG-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.17
Rot. Bonds5

About 1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid

1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid (PubChem CID 122107830) has the molecular formula C20H24F2N2O4 and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid
PubChem CID122107830
Molecular FormulaC20H24F2N2O4
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)C1(c2c(F)cccc2F)CCC1
InChIInChI=1S/C20H24F2N2O4/c1-23(12-16(25)24-10-6-13(7-11-24)18(26)27)19(28)20(8-3-9-20)17-14(21)4-2-5-15(17)22/h2,4-5,13H,3,6-12H2,1H3,(H,26,27)
InChIKeyOEUQMAAOSCFGTG-UHFFFAOYSA-N
XLogP2.17
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 120525600
1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534326
3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid
CID 122107742
1-[2-[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236282
1-[2-(4-fluoro-N-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 62657443
1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 156620036
1-[2-[furan-2-carbonyl(methyl)amino]acetyl]piperidine-4-carboxylic acid
CID 43354178
1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236330
1-[2-[[2-[(3-fluorobenzoyl)amino]acetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 120525585
1-[2-[cycloheptyl(methyl)amino]acetyl]piperidine-4-carboxylic acid
CID 62657437
1-[2-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236130
1-[2-(N,2-dimethylanilino)acetyl]piperidine-4-carboxylic acid
CID 62657444

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid (CID 122107830) is 1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid is CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)C1(c2c(F)cccc2F)CCC1.
What is the InChIKey of 1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is OEUQMAAOSCFGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O4/c1-23(12-16(25)24-10-6-13(7-11-24)18(26)27)19(28)20(8-3-9-20)17-14(21)4-2-5-15(17)22/h2,4-5,13H,3,6-12H2,1H3,(H,26,27).
What are the key properties of 1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid?
1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 394.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122107830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).