3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid

C12H13IN2O3 — CID 174192999

IUPAC3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)C1)c1ccc(I)cc1
InChIInChI=1S/C12H13IN2O3/c13-9-3-1-8(2-4-9)11(16)14-10-5-6-15(7-10)12(17)18/h1-4,10H,5-7H2,(H,14,16)(H,17,18)
InChIKeyZJGAWOBHTJHVIJ-UHFFFAOYSA-N
MW360.15 g/mol
LogP1.77
Rot. Bonds2

About 3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid

3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 174192999) has the molecular formula C12H13IN2O3 and a molecular weight of 360.15 g/mol. Its IUPAC name is 3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid
PubChem CID174192999
Molecular FormulaC12H13IN2O3
Molecular Weight360.15 g/mol
Exact Mass360.00
IUPAC Name3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)C1)c1ccc(I)cc1
InChIInChI=1S/C12H13IN2O3/c13-9-3-1-8(2-4-9)11(16)14-10-5-6-15(7-10)12(17)18/h1-4,10H,5-7H2,(H,14,16)(H,17,18)
InChIKeyZJGAWOBHTJHVIJ-UHFFFAOYSA-N
XLogP1.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-iodobenzoyl)amino]piperidine-1-carboxylic acid
CID 69078497
3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylic acid
CID 69360185
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
N-(1-cyclopropylpiperidin-4-yl)-4-iodobenzamide
CID 60730497
3-[(4-decylbenzoyl)amino]pyrrolidine-1-carboxylic acid
CID 174193075
3-[(2-fluoropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylic acid
CID 122590844
N-(1-acetylpyrrolidin-3-yl)-4-fluorobenzamide
CID 110871339
(3R)-3-[(4-furo[3,2-c]pyridin-4-ylbenzoyl)amino]pyrrolidine-1-carboxylic acid
CID 170171245
N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 124508544
N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627664
3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 174217224
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627321

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid (CID 174192999) is 3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid is O=C(NC1CCN(C(=O)O)C1)c1ccc(I)cc1.
What is the InChIKey of 3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is ZJGAWOBHTJHVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O3/c13-9-3-1-8(2-4-9)11(16)14-10-5-6-15(7-10)12(17)18/h1-4,10H,5-7H2,(H,14,16)(H,17,18).
What are the key properties of 3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid?
3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 360.15 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174192999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).