3-amino-1-octylpyrrolidine-3-carboxylic acid

C13H26N2O2 — CID 107321089

IUPAC3-amino-1-octylpyrrolidine-3-carboxylic acid
SMILESCCCCCCCCN1CCC(N)(C(=O)O)C1
InChIInChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-9-15-10-8-13(14,11-15)12(16)17/h2-11,14H2,1H3,(H,16,17)
InChIKeyPLBJAWVEQKIETA-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.83
Rot. Bonds8

About 3-amino-1-octylpyrrolidine-3-carboxylic acid

3-amino-1-octylpyrrolidine-3-carboxylic acid (PubChem CID 107321089) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-amino-1-octylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-octylpyrrolidine-3-carboxylic acid
PubChem CID107321089
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-amino-1-octylpyrrolidine-3-carboxylic acid
SMILESCCCCCCCCN1CCC(N)(C(=O)O)C1
InChIInChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-9-15-10-8-13(14,11-15)12(16)17/h2-11,14H2,1H3,(H,16,17)
InChIKeyPLBJAWVEQKIETA-UHFFFAOYSA-N
XLogP1.83
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-pentylpiperidine-4-carboxylic acid
CID 117011769
3-amino-1-butylpiperidine-3-carboxylic acid
CID 117011811
3-amino-1-(3-fluoropropyl)pyrrolidine-3-carboxylic acid
CID 107324864
3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid
CID 107320794
3-amino-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 107324696
3-amino-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
CID 107324867
3-amino-1-(4-cyanobutyl)pyrrolidine-3-carboxylic acid
CID 107324753
3-amino-1-(3-hydroxy-3-methylbutyl)pyrrolidine-3-carboxylic acid
CID 107324778
1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984296
3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid
CID 107325026
3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid
CID 107324313
1-heptyl-4-methylpiperidine-4-carboxylic acid
CID 55176415

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-octylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-octylpyrrolidine-3-carboxylic acid (CID 107321089) is 3-amino-1-octylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-octylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-octylpyrrolidine-3-carboxylic acid is CCCCCCCCN1CCC(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-octylpyrrolidine-3-carboxylic acid?
The InChIKey is PLBJAWVEQKIETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-9-15-10-8-13(14,11-15)12(16)17/h2-11,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-1-octylpyrrolidine-3-carboxylic acid?
3-amino-1-octylpyrrolidine-3-carboxylic acid has a molecular weight of 242.36 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-octylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107321089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).