1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid

C14H22N2O2 — CID 172783371

IUPAC1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid
SMILESCCCCCN1CC(n2cccc2)CC1C(=O)O
InChIInChI=1S/C14H22N2O2/c1-2-3-4-9-16-11-12(10-13(16)14(17)18)15-7-5-6-8-15/h5-8,12-13H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyOOGIFNAUHHFJKS-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.38
Rot. Bonds6

About 1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid

1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid (PubChem CID 172783371) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid
PubChem CID172783371
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid
SMILESCCCCCN1CC(n2cccc2)CC1C(=O)O
InChIInChI=1S/C14H22N2O2/c1-2-3-4-9-16-11-12(10-13(16)14(17)18)15-7-5-6-8-15/h5-8,12-13H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyOOGIFNAUHHFJKS-UHFFFAOYSA-N
XLogP2.38
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid (CID 172783371) is 1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid is CCCCCN1CC(n2cccc2)CC1C(=O)O.
What is the InChIKey of 1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid?
The InChIKey is OOGIFNAUHHFJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-3-4-9-16-11-12(10-13(16)14(17)18)15-7-5-6-8-15/h5-8,12-13H,2-4,9-11H2,1H3,(H,17,18).
What are the key properties of 1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid?
1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172783371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).