1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid

C20H24F2N2O4 — CID 120534326

IUPAC1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1(c2ccc(F)cc2F)CCC1
InChIInChI=1S/C20H24F2N2O4/c1-23(12-17(25)24-9-2-4-13(11-24)18(26)27)19(28)20(7-3-8-20)15-6-5-14(21)10-16(15)22/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,26,27)
InChIKeyKXHHMLBOSYQTEO-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.17
Rot. Bonds5

About 1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid

1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid (PubChem CID 120534326) has the molecular formula C20H24F2N2O4 and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid
PubChem CID120534326
Molecular FormulaC20H24F2N2O4
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1(c2ccc(F)cc2F)CCC1
InChIInChI=1S/C20H24F2N2O4/c1-23(12-17(25)24-9-2-4-13(11-24)18(26)27)19(28)20(7-3-8-20)15-6-5-14(21)10-16(15)22/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,26,27)
InChIKeyKXHHMLBOSYQTEO-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-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534241
1-[1-(2,4-difluorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120533926
1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 122107830
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202
(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81117692
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689295
1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689268
(3R)-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81121086
1-[2-[[2-(2,6-dimethylphenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689288

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid (CID 120534326) is 1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid is CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1(c2ccc(F)cc2F)CCC1.
What is the InChIKey of 1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is KXHHMLBOSYQTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O4/c1-23(12-17(25)24-9-2-4-13(11-24)18(26)27)19(28)20(7-3-8-20)15-6-5-14(21)10-16(15)22/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,26,27).
What are the key properties of 1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-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-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120534326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).