5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid

C13H15IN2O3 — CID 63714017

IUPAC5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCC1CNCC1C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H15IN2O3/c1-7-5-15-6-10(7)12(17)16-11-3-2-8(14)4-9(11)13(18)19/h2-4,7,10,15H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyPPOQVKZZOKXJPE-UHFFFAOYSA-N
MW374.18 g/mol
LogP1.78
Rot. Bonds3

About 5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid

5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid (PubChem CID 63714017) has the molecular formula C13H15IN2O3 and a molecular weight of 374.18 g/mol. Its IUPAC name is 5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid
PubChem CID63714017
Molecular FormulaC13H15IN2O3
Molecular Weight374.18 g/mol
Exact Mass374.01
IUPAC Name5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCC1CNCC1C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H15IN2O3/c1-7-5-15-6-10(7)12(17)16-11-3-2-8(14)4-9(11)13(18)19/h2-4,7,10,15H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyPPOQVKZZOKXJPE-UHFFFAOYSA-N
XLogP1.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid
CID 98540711
5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107068158
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 107790239
5-iodo-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
CID 55178259
5-hydroxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 61406284
N-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 55228625
N-(2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 55231498
N-(2,5-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 63720795
5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63110712
(3S,4S)-N-(4-methoxy-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide
CID 114084896
(3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide
CID 98538433

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid (CID 63714017) is 5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid is CC1CNCC1C(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
The InChIKey is PPOQVKZZOKXJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O3/c1-7-5-15-6-10(7)12(17)16-11-3-2-8(14)4-9(11)13(18)19/h2-4,7,10,15H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid has a molecular weight of 374.18 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63714017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).