2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid

C13H13I2NO4 — CID 63405109

IUPAC2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C13H13I2NO4/c14-7-4-9(12(19)10(15)5-7)13(20)16-3-1-2-8(16)6-11(17)18/h4-5,8,19H,1-3,6H2,(H,17,18)
InChIKeyYMHNBDOXWXKHRL-UHFFFAOYSA-N
MW501.06 g/mol
LogP2.68
Rot. Bonds3

About 2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid

2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 63405109) has the molecular formula C13H13I2NO4 and a molecular weight of 501.06 g/mol. Its IUPAC name is 2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID63405109
Molecular FormulaC13H13I2NO4
Molecular Weight501.06 g/mol
Exact Mass500.89
IUPAC Name2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C13H13I2NO4/c14-7-4-9(12(19)10(15)5-7)13(20)16-3-1-2-8(16)6-11(17)18/h4-5,8,19H,1-3,6H2,(H,17,18)
InChIKeyYMHNBDOXWXKHRL-UHFFFAOYSA-N
XLogP2.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.06
LogP ≤ 52.68
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

(2-hydroxy-3,5-diiodophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 63402925
(2S)-1-(2-hydroxy-3,5-diiodobenzoyl)piperidine-2-carboxylic acid
CID 66264253
2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 129366358
2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 107949088
2-[1-(2,4-dichlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372414
(3R)-1-(2-hydroxy-3,5-diiodobenzoyl)piperidine-3-carboxylic acid
CID 81119717
2-[1-(2,5-dichlorothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 114020976
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370095
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
2-[1-(4-methylthiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79802677
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid (CID 63405109) is 2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)c1cc(I)cc(I)c1O.
What is the InChIKey of 2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is YMHNBDOXWXKHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I2NO4/c14-7-4-9(12(19)10(15)5-7)13(20)16-3-1-2-8(16)6-11(17)18/h4-5,8,19H,1-3,6H2,(H,17,18).
What are the key properties of 2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 501.06 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxy-3,5-diiodobenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 63405109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).