1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid

C13H14INO3 — CID 119357048

IUPAC1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCC2C(=O)O)cc1I
InChIInChI=1S/C13H14INO3/c1-8-4-5-9(7-10(8)14)12(16)15-6-2-3-11(15)13(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,17,18)
InChIKeyRVFHQCGCNGYMHA-UHFFFAOYSA-N
MW359.16 g/mol
LogP2.29
Rot. Bonds2

About 1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid

1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 119357048) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is 1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID119357048
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Name1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCC2C(=O)O)cc1I
InChIInChI=1S/C13H14INO3/c1-8-4-5-9(7-10(8)14)12(16)15-6-2-3-11(15)13(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,17,18)
InChIKeyRVFHQCGCNGYMHA-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114257751
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2R)-1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
CID 97206305
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid (CID 119357048) is 1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)N2CCCC2C(=O)O)cc1I.
What is the InChIKey of 1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RVFHQCGCNGYMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO3/c1-8-4-5-9(7-10(8)14)12(16)15-6-2-3-11(15)13(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 359.16 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119357048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).