2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid

C14H17IN2O3 — CID 116684262

IUPAC2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(CC(=O)Nc2cccc(I)c2)C1
InChIInChI=1S/C14H17IN2O3/c1-9(14(19)20)10-6-17(7-10)8-13(18)16-12-4-2-3-11(15)5-12/h2-5,9-10H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyMFSSVRZRLNNBSG-UHFFFAOYSA-N
MW388.21 g/mol
LogP1.88
Rot. Bonds5

About 2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid

2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid (PubChem CID 116684262) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid
PubChem CID116684262
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Name2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(CC(=O)Nc2cccc(I)c2)C1
InChIInChI=1S/C14H17IN2O3/c1-9(14(19)20)10-6-17(7-10)8-13(18)16-12-4-2-3-11(15)5-12/h2-5,9-10H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyMFSSVRZRLNNBSG-UHFFFAOYSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
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

2-(3,4-dihydroxypyrrolidin-1-yl)-N-(3-iodophenyl)acetamide
CID 106672965
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(3-iodophenyl)acetamide
CID 78962531
2-[1-[2-(4-ethylanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683844
N-(3-iodophenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119919334
(2R)-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194447
2-(3-aminopiperidin-1-yl)-N-(3-iodophenyl)acetamide;hydrochloride
CID 119910140
2-[4-[2-(3-iodoanilino)-2-oxoethyl]morpholin-2-yl]acetic acid
CID 66434673
2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683929
N-(3-iodophenyl)-3-methylpentanamide
CID 114874887
2-cyclopropyl-N-(3-iodophenyl)propanamide
CID 79507143
3-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63148388
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 46801115

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid (CID 116684262) is 2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(CC(=O)Nc2cccc(I)c2)C1.
What is the InChIKey of 2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid?
The InChIKey is MFSSVRZRLNNBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3/c1-9(14(19)20)10-6-17(7-10)8-13(18)16-12-4-2-3-11(15)5-12/h2-5,9-10H,6-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid?
2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid has a molecular weight of 388.21 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-iodoanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116684262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).