ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate

C15H18INO3 — CID 71914014

IUPACethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCCN1C(=O)c1cccc(I)c1
InChIInChI=1S/C15H18INO3/c1-3-20-14(19)15(2)8-5-9-17(15)13(18)11-6-4-7-12(16)10-11/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeySJLJLRDFNWTHKL-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.85
Rot. Bonds3

About ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate

ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate (PubChem CID 71914014) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate
PubChem CID71914014
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Nameethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCCN1C(=O)c1cccc(I)c1
InChIInChI=1S/C15H18INO3/c1-3-20-14(19)15(2)8-5-9-17(15)13(18)11-6-4-7-12(16)10-11/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeySJLJLRDFNWTHKL-UHFFFAOYSA-N
XLogP2.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate
CID 46942874
ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46943819
(3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone
CID 79036864
ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate
CID 46947955
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 113396644
[2-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 115266990
2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid
CID 104595426
1-benzoyl-N-[3-(carbamoylamino)phenyl]-2-methylpyrrolidine-2-carboxamide
CID 136526263
N-(3-aminopropyl)-1-benzoyl-2-methylpyrrolidine-2-carboxamide
CID 119407893
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-iodophenyl)methanone;hydrochloride
CID 120819588
1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 79685652

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate (CID 71914014) is ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate is CCOC(=O)C1(C)CCCN1C(=O)c1cccc(I)c1.
What is the InChIKey of ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate?
The InChIKey is SJLJLRDFNWTHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO3/c1-3-20-14(19)15(2)8-5-9-17(15)13(18)11-6-4-7-12(16)10-11/h4,6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate?
ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate has a molecular weight of 387.22 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 71914014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).