1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid

C26H48N2O5 — CID 57316339

IUPAC1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC=CNOCCN1CCCC(C(=O)O)C1
InChIInChI=1S/C26H48N2O5/c29-25(30)18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19-27-33-22-21-28-20-16-17-24(23-28)26(31)32/h15,19,24,27H,1-14,16-18,20-23H2,(H,29,30)(H,31,32)
InChIKeyOJLXXDYUKHYSNE-UHFFFAOYSA-N
MW468.68 g/mol
LogP5.75
Rot. Bonds22

About 1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid

1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid (PubChem CID 57316339) has the molecular formula C26H48N2O5 and a molecular weight of 468.68 g/mol. Its IUPAC name is 1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid
PubChem CID57316339
Molecular FormulaC26H48N2O5
Molecular Weight468.68 g/mol
Exact Mass468.36
IUPAC Name1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC=CNOCCN1CCCC(C(=O)O)C1
InChIInChI=1S/C26H48N2O5/c29-25(30)18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19-27-33-22-21-28-20-16-17-24(23-28)26(31)32/h15,19,24,27H,1-14,16-18,20-23H2,(H,29,30)(H,31,32)
InChIKeyOJLXXDYUKHYSNE-UHFFFAOYSA-N
XLogP5.75
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 27440266
1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylic acid
CID 57226280
1-[2-(2-hydroxyethoxy)ethyl]piperidine-3-carboxylic acid
CID 61070324
1-(2-propoxyethyl)piperidine-3-carboxylic acid
CID 106454575
1-(2-acetamidoethyl)piperidine-3-carboxylic acid
CID 43385924
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid
CID 57050550
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 11797532

Frequently Asked Questions

What is the IUPAC name of 1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid (CID 57316339) is 1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid is O=C(O)CCCCCCCCCCCCCCCC=CNOCCN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is OJLXXDYUKHYSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O5/c29-25(30)18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19-27-33-22-21-28-20-16-17-24(23-28)26(31)32/h15,19,24,27H,1-14,16-18,20-23H2,(H,29,30)(H,31,32).
What are the key properties of 1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid?
1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 468.68 g/mol, XLogP of 5.75, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(17-carboxyheptadec-1-enylamino)oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 57316339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).