(2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid

C13H13ClINO4 — CID 78922032

IUPAC(2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(I)c(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C13H13ClINO4/c1-20-11-6-9(15)8(14)5-7(11)12(17)16-4-2-3-10(16)13(18)19/h5-6,10H,2-4H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyHSRKSRRAOKMTTJ-SNVBAGLBSA-N
MW409.61 g/mol
LogP2.64
Rot. Bonds3

About (2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid

(2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 78922032) has the molecular formula C13H13ClINO4 and a molecular weight of 409.61 g/mol. Its IUPAC name is (2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID78922032
Molecular FormulaC13H13ClINO4
Molecular Weight409.61 g/mol
Exact Mass408.96
IUPAC Name(2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(I)c(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C13H13ClINO4/c1-20-11-6-9(15)8(14)5-7(11)12(17)16-4-2-3-10(16)13(18)19/h5-6,10H,2-4H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyHSRKSRRAOKMTTJ-SNVBAGLBSA-N
XLogP2.64
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 ≤ 52.64
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

(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 110834780
(5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784997
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
(2S)-1-(2,6-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 42256587
(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid
CID 66264568
(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 125148834
1-(3-methoxythiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 81117693
methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate
CID 43409924
4-(5-chloro-4-iodo-2-methoxybenzoyl)morpholine-2-carboxamide
CID 60607210
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 78922032) is (2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid is COc1cc(I)c(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HSRKSRRAOKMTTJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13ClINO4/c1-20-11-6-9(15)8(14)5-7(11)12(17)16-4-2-3-10(16)13(18)19/h5-6,10H,2-4H2,1H3,(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 409.61 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78922032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).