1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid

C13H13ClINO4 — CID 103932758

IUPAC1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc(Cl)ccc2I)C1
InChIInChI=1S/C13H13ClINO4/c1-20-8-5-11(13(18)19)16(6-8)12(17)9-4-7(14)2-3-10(9)15/h2-4,8,11H,5-6H2,1H3,(H,18,19)
InChIKeyKRTBYRBGSINXMQ-UHFFFAOYSA-N
MW409.61 g/mol
LogP2.26
Rot. Bonds3

About 1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 103932758) has the molecular formula C13H13ClINO4 and a molecular weight of 409.61 g/mol. Its IUPAC name is 1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID103932758
Molecular FormulaC13H13ClINO4
Molecular Weight409.61 g/mol
Exact Mass408.96
IUPAC Name1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc(Cl)ccc2I)C1
InChIInChI=1S/C13H13ClINO4/c1-20-8-5-11(13(18)19)16(6-8)12(17)9-4-7(14)2-3-10(9)15/h2-4,8,11H,5-6H2,1H3,(H,18,19)
InChIKeyKRTBYRBGSINXMQ-UHFFFAOYSA-N
XLogP2.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.61
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dichlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43099378
1-(7-chloroquinoline-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534359
1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534505
1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43208944
4-methoxy-1-(2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 24694266
1-(2-hydroxy-4-methylbenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24690196
1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43172327
1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 113354325
1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61157060
1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24697164
(2R,4R)-1-(5-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 82883948
1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107971197

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 103932758) is 1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)c2cc(Cl)ccc2I)C1.
What is the InChIKey of 1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is KRTBYRBGSINXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClINO4/c1-20-8-5-11(13(18)19)16(6-8)12(17)9-4-7(14)2-3-10(9)15/h2-4,8,11H,5-6H2,1H3,(H,18,19).
What are the key properties of 1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 409.61 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 103932758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).