3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid

C18H29N3O4 — CID 67941275

IUPAC3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCCCCC(O)CN1CC(Cc2cncn2C)C(CC)(C(=O)O)C1=O
InChIInChI=1S/C18H29N3O4/c1-4-6-7-15(22)11-21-10-13(8-14-9-19-12-20(14)3)18(5-2,16(21)23)17(24)25/h9,12-13,15,22H,4-8,10-11H2,1-3H3,(H,24,25)
InChIKeyKQPIVYYXSYGUFZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.45
Rot. Bonds9

About 3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid

3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 67941275) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid
PubChem CID67941275
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCCCCC(O)CN1CC(Cc2cncn2C)C(CC)(C(=O)O)C1=O
InChIInChI=1S/C18H29N3O4/c1-4-6-7-15(22)11-21-10-13(8-14-9-19-12-20(14)3)18(5-2,16(21)23)17(24)25/h9,12-13,15,22H,4-8,10-11H2,1-3H3,(H,24,25)
InChIKeyKQPIVYYXSYGUFZ-UHFFFAOYSA-N
XLogP1.45
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid (CID 67941275) is 3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid is CCCCC(O)CN1CC(Cc2cncn2C)C(CC)(C(=O)O)C1=O.
What is the InChIKey of 3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is KQPIVYYXSYGUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-4-6-7-15(22)11-21-10-13(8-14-9-19-12-20(14)3)18(5-2,16(21)23)17(24)25/h9,12-13,15,22H,4-8,10-11H2,1-3H3,(H,24,25).
What are the key properties of 3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid?
3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 351.45 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67941275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).