1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid

C17H20ClFN2O5 — CID 54284427

IUPAC1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid
SMILESO=C(O)CCN1CCC(NC(=O)Cc2c(F)cccc2Cl)(C(=O)O)CC1
InChIInChI=1S/C17H20ClFN2O5/c18-12-2-1-3-13(19)11(12)10-14(22)20-17(16(25)26)5-8-21(9-6-17)7-4-15(23)24/h1-3H,4-10H2,(H,20,22)(H,23,24)(H,25,26)
InChIKeyRTCFNFBUJIKUHP-UHFFFAOYSA-N
MW386.81 g/mol
LogP1.53
Rot. Bonds7

About 1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid

1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid (PubChem CID 54284427) has the molecular formula C17H20ClFN2O5 and a molecular weight of 386.81 g/mol. Its IUPAC name is 1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid
PubChem CID54284427
Molecular FormulaC17H20ClFN2O5
Molecular Weight386.81 g/mol
Exact Mass386.10
IUPAC Name1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid
SMILESO=C(O)CCN1CCC(NC(=O)Cc2c(F)cccc2Cl)(C(=O)O)CC1
InChIInChI=1S/C17H20ClFN2O5/c18-12-2-1-3-13(19)11(12)10-14(22)20-17(16(25)26)5-8-21(9-6-17)7-4-15(23)24/h1-3H,4-10H2,(H,20,22)(H,23,24)(H,25,26)
InChIKeyRTCFNFBUJIKUHP-UHFFFAOYSA-N
XLogP1.53
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-{[(2-Chloro-4-fluorophenyl)acetyl]amino}cyclobutanecarboxylic acid
CID 121508865
(2S,5S)-1-[2-(4-chloro-3-fluorophenyl)acetyl]-5-(methylcarbamoyl)piperidine-2-carboxylic acid
CID 132349662
Methyl 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1-methylpiperidine-2-carboxylate
CID 18403489
1-(1-Carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid
CID 23500806
2-[4-[[2-(2-Chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid
CID 23500809
(2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid
CID 28831940
Methyl 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1-methylpiperidine-4-carboxylate
CID 53744913
1-Acetyl-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid
CID 53901582
Methyl 1-acetyl-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylate
CID 53993916
4-[[2-(2-Chloro-6-fluorophenyl)acetyl]amino]-1-methylpiperidine-4-carboxylic acid
CID 54464713
3-[4-[[2-(2-Chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid
CID 54548511
Methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate
CID 58428114

Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid (CID 54284427) is 1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid is O=C(O)CCN1CCC(NC(=O)Cc2c(F)cccc2Cl)(C(=O)O)CC1.
What is the InChIKey of 1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid?
The InChIKey is RTCFNFBUJIKUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O5/c18-12-2-1-3-13(19)11(12)10-14(22)20-17(16(25)26)5-8-21(9-6-17)7-4-15(23)24/h1-3H,4-10H2,(H,20,22)(H,23,24)(H,25,26).
What are the key properties of 1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid?
1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid has a molecular weight of 386.81 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 54284427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).