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

C17H20F2N2O4 — CID 120534241

IUPAC1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C17H20F2N2O4/c1-20(15(22)7-11-4-5-13(18)8-14(11)19)10-16(23)21-6-2-3-12(9-21)17(24)25/h4-5,8,12H,2-3,6-7,9-10H2,1H3,(H,24,25)
InChIKeyRLXFVPBDTICJHR-UHFFFAOYSA-N
MW354.35 g/mol
LogP1.29
Rot. Bonds5

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

1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid (PubChem CID 120534241) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is 1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
PubChem CID120534241
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Name1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C17H20F2N2O4/c1-20(15(22)7-11-4-5-13(18)8-14(11)19)10-16(23)21-6-2-3-12(9-21)17(24)25/h4-5,8,12H,2-3,6-7,9-10H2,1H3,(H,24,25)
InChIKeyRLXFVPBDTICJHR-UHFFFAOYSA-N
XLogP1.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534326
1-[2-[[2-(2,6-dimethylphenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689288
(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
2-(2,4-difluorophenyl)-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119454848
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81117692
1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689295
1-[2-[3-(2,4-difluorophenyl)butanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 120525502
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid (CID 120534241) is 1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid is CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccc(F)cc1F.
What is the InChIKey of 1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is RLXFVPBDTICJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O4/c1-20(15(22)7-11-4-5-13(18)8-14(11)19)10-16(23)21-6-2-3-12(9-21)17(24)25/h4-5,8,12H,2-3,6-7,9-10H2,1H3,(H,24,25).
What are the key properties of 1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 354.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120534241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).