3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid

C14H14I3NO3 — CID 63405879

IUPAC3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cc(I)cc(I)c2I)C1
InChIInChI=1S/C14H14I3NO3/c1-2-14(13(20)21)3-4-18(7-14)12(19)9-5-8(15)6-10(16)11(9)17/h5-6H,2-4,7H2,1H3,(H,20,21)
InChIKeyITMNSGZIOAOPSH-UHFFFAOYSA-N
MW624.98 g/mol
LogP3.83
Rot. Bonds3

About 3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63405879) has the molecular formula C14H14I3NO3 and a molecular weight of 624.98 g/mol. Its IUPAC name is 3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63405879
Molecular FormulaC14H14I3NO3
Molecular Weight624.98 g/mol
Exact Mass624.81
IUPAC Name3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cc(I)cc(I)c2I)C1
InChIInChI=1S/C14H14I3NO3/c1-2-14(13(20)21)3-4-18(7-14)12(19)9-5-8(15)6-10(16)11(9)17/h5-6H,2-4,7H2,1H3,(H,20,21)
InChIKeyITMNSGZIOAOPSH-UHFFFAOYSA-N
XLogP3.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.98
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 115298513
1-(2-chlorofuran-3-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 106683456
1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63144862
1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144613
1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
3-ethyl-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 104772680
3-ethyl-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 64949282
1-(2-amino-4-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 115413224
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415
3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146682
3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146683

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid (CID 63405879) is 3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2cc(I)cc(I)c2I)C1.
What is the InChIKey of 3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ITMNSGZIOAOPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14I3NO3/c1-2-14(13(20)21)3-4-18(7-14)12(19)9-5-8(15)6-10(16)11(9)17/h5-6H,2-4,7H2,1H3,(H,20,21).
What are the key properties of 3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 624.98 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2,3,5-triiodobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63405879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).