methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate

C13H12Cl2INO3 — CID 43409924

IUPACmethyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H12Cl2INO3/c1-20-13(19)10-3-2-4-17(10)12(18)8-5-7(14)6-9(15)11(8)16/h5-6,10H,2-4H2,1H3
InChIKeyGHNRVIPPDJGDBG-UHFFFAOYSA-N
MW428.05 g/mol
LogP3.38
Rot. Bonds2

About methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate

methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 43409924) has the molecular formula C13H12Cl2INO3 and a molecular weight of 428.05 g/mol. Its IUPAC name is methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate
PubChem CID43409924
Molecular FormulaC13H12Cl2INO3
Molecular Weight428.05 g/mol
Exact Mass426.92
IUPAC Namemethyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H12Cl2INO3/c1-20-13(19)10-3-2-4-17(10)12(18)8-5-7(14)6-9(15)11(8)16/h5-6,10H,2-4H2,1H3
InChIKeyGHNRVIPPDJGDBG-UHFFFAOYSA-N
XLogP3.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.05
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid
CID 66264568
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
(3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028446
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 43410027
methyl (2R)-1-(5-chloro-2-methoxybenzoyl)piperidine-2-carboxylate
CID 79835628
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
methyl 1-(2,5-difluorobenzoyl)pyrrolidine-2-carboxylate
CID 43410121
methyl 1-(4-chloro-1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410189
methyl (2R)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylate
CID 79833940

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate (CID 43409924) is methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is GHNRVIPPDJGDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2INO3/c1-20-13(19)10-3-2-4-17(10)12(18)8-5-7(14)6-9(15)11(8)16/h5-6,10H,2-4H2,1H3.
What are the key properties of methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate?
methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 428.05 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 43409924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).