2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid

C13H13I3N2O3 — CID 64618325

IUPAC2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(CC(=O)Nc2c(I)cc(I)cc2I)C1
InChIInChI=1S/C13H13I3N2O3/c14-8-2-9(15)13(10(16)3-8)17-11(19)6-18-4-7(5-18)1-12(20)21/h2-3,7H,1,4-6H2,(H,17,19)(H,20,21)
InChIKeyFLVKLDMESYXSDT-UHFFFAOYSA-N
MW625.97 g/mol
LogP2.85
Rot. Bonds5

About 2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid

2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid (PubChem CID 64618325) has the molecular formula C13H13I3N2O3 and a molecular weight of 625.97 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid
PubChem CID64618325
Molecular FormulaC13H13I3N2O3
Molecular Weight625.97 g/mol
Exact Mass625.81
IUPAC Name2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(CC(=O)Nc2c(I)cc(I)cc2I)C1
InChIInChI=1S/C13H13I3N2O3/c14-8-2-9(15)13(10(16)3-8)17-11(19)6-18-4-7(5-18)1-12(20)21/h2-3,7H,1,4-6H2,(H,17,19)(H,20,21)
InChIKeyFLVKLDMESYXSDT-UHFFFAOYSA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.97
LogP ≤ 52.85
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-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64617120
2-(3-hydroxypyrrolidin-1-yl)-N-(2,4,6-triiodophenyl)acetamide
CID 63468164
2-(4-hydroxypiperidin-1-yl)-N-(2,4,6-triiodophenyl)acetamide
CID 60641561
2-[1-[2-(4-carbamoylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618914
2-[1-[2-(2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618917
2-[1-[2-(4-ethylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64616490
2-[1-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64617732
2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid
CID 64618096
2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618327
2-[1-[2-oxo-2-(4-propylanilino)ethyl]azetidin-3-yl]acetic acid
CID 64616096
2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618693
2-[1-[2-(2-methoxyanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64617921

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid (CID 64618325) is 2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(CC(=O)Nc2c(I)cc(I)cc2I)C1.
What is the InChIKey of 2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid?
The InChIKey is FLVKLDMESYXSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I3N2O3/c14-8-2-9(15)13(10(16)3-8)17-11(19)6-18-4-7(5-18)1-12(20)21/h2-3,7H,1,4-6H2,(H,17,19)(H,20,21).
What are the key properties of 2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid?
2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid has a molecular weight of 625.97 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64618325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).