5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid

C13H15IN2O3 — CID 63110712

IUPAC5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCN1CCC(C(=O)Nc2ccc(I)cc2C(=O)O)C1
InChIInChI=1S/C13H15IN2O3/c1-16-5-4-8(7-16)12(17)15-11-3-2-9(14)6-10(11)13(18)19/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyCTPVSYZCLWMLEP-UHFFFAOYSA-N
MW374.18 g/mol
LogP1.88
Rot. Bonds3

About 5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid

5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid (PubChem CID 63110712) has the molecular formula C13H15IN2O3 and a molecular weight of 374.18 g/mol. Its IUPAC name is 5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
PubChem CID63110712
Molecular FormulaC13H15IN2O3
Molecular Weight374.18 g/mol
Exact Mass374.01
IUPAC Name5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCN1CCC(C(=O)Nc2ccc(I)cc2C(=O)O)C1
InChIInChI=1S/C13H15IN2O3/c1-16-5-4-8(7-16)12(17)15-11-3-2-9(14)6-10(11)13(18)19/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyCTPVSYZCLWMLEP-UHFFFAOYSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoate
CID 60921850
3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63189730
(3R)-1-methyl-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 95338002
(3S)-1-methyl-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 95338001
5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 63111649
N-(2-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 110858756
5-iodo-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
CID 55178259
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
CID 114679601
5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63714017
5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
2-[(2-cyclopentylacetyl)amino]-5-iodobenzoic acid
CID 45345832
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid
CID 63111639

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid (CID 63110712) is 5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid is CN1CCC(C(=O)Nc2ccc(I)cc2C(=O)O)C1.
What is the InChIKey of 5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
The InChIKey is CTPVSYZCLWMLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O3/c1-16-5-4-8(7-16)12(17)15-11-3-2-9(14)6-10(11)13(18)19/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid has a molecular weight of 374.18 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63110712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).