2-ethyl-1-octylpyrrolidine-2-carboxylic acid

C15H29NO2 — CID 83079650

IUPAC2-ethyl-1-octylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCN1CCCC1(CC)C(=O)O
InChIInChI=1S/C15H29NO2/c1-3-5-6-7-8-9-12-16-13-10-11-15(16,4-2)14(17)18/h3-13H2,1-2H3,(H,17,18)
InChIKeyXPCYAKSXTLMORR-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.68
Rot. Bonds9

About 2-ethyl-1-octylpyrrolidine-2-carboxylic acid

2-ethyl-1-octylpyrrolidine-2-carboxylic acid (PubChem CID 83079650) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 2-ethyl-1-octylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-octylpyrrolidine-2-carboxylic acid
PubChem CID83079650
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name2-ethyl-1-octylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCN1CCCC1(CC)C(=O)O
InChIInChI=1S/C15H29NO2/c1-3-5-6-7-8-9-12-16-13-10-11-15(16,4-2)14(17)18/h3-13H2,1-2H3,(H,17,18)
InChIKeyXPCYAKSXTLMORR-UHFFFAOYSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83080199
1-(3-aminopropyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83080806
1-(2-aminoethyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070850
1-decyl-2-hydroxypyrrolidine-2-carboxylic acid
CID 66691415
2-hexyl-1-methylpyrrolidine-2-carboxylic acid
CID 68621509
(2R)-1-butyl-2-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylic acid
CID 163255464
2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid
CID 83079929
2-ethyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2-carboxylic acid
CID 83070929
2-ethyl-1-(2-methylpropyl)pyrrolidine-2-carboxylic acid
CID 83070563
2-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080889
2-ethyl-1-prop-2-ynylpyrrolidine-2-carboxylic acid
CID 83080106
1-(2-methoxyethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979011

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-octylpyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-octylpyrrolidine-2-carboxylic acid (CID 83079650) is 2-ethyl-1-octylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-octylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-octylpyrrolidine-2-carboxylic acid is CCCCCCCCN1CCCC1(CC)C(=O)O.
What is the InChIKey of 2-ethyl-1-octylpyrrolidine-2-carboxylic acid?
The InChIKey is XPCYAKSXTLMORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-3-5-6-7-8-9-12-16-13-10-11-15(16,4-2)14(17)18/h3-13H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-1-octylpyrrolidine-2-carboxylic acid?
2-ethyl-1-octylpyrrolidine-2-carboxylic acid has a molecular weight of 255.40 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-octylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83079650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).