4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid

C15H18INO4 — CID 66253206

IUPAC4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(C(=O)c1ccccc1I)C1COCC1C(=O)O
InChIInChI=1S/C15H18INO4/c1-2-7-17(13-9-21-8-11(13)15(19)20)14(18)10-5-3-4-6-12(10)16/h3-6,11,13H,2,7-9H2,1H3,(H,19,20)
InChIKeyVNNGBFRKCUKKOF-UHFFFAOYSA-N
MW403.22 g/mol
LogP2.24
Rot. Bonds5

About 4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid

4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid (PubChem CID 66253206) has the molecular formula C15H18INO4 and a molecular weight of 403.22 g/mol. Its IUPAC name is 4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid
PubChem CID66253206
Molecular FormulaC15H18INO4
Molecular Weight403.22 g/mol
Exact Mass403.03
IUPAC Name4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(C(=O)c1ccccc1I)C1COCC1C(=O)O
InChIInChI=1S/C15H18INO4/c1-2-7-17(13-9-21-8-11(13)15(19)20)14(18)10-5-3-4-6-12(10)16/h3-6,11,13H,2,7-9H2,1H3,(H,19,20)
InChIKeyVNNGBFRKCUKKOF-UHFFFAOYSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-iodobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66235348
4-[(4-methylbenzoyl)-propylamino]oxolane-3-carboxylic acid
CID 66254149
4-[ethyl-(2-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66245238
4-[(3-chloropyridine-4-carbonyl)-propylamino]oxolane-3-carboxylic acid
CID 66463005
4-[(1-ethylpyrrole-2-carbonyl)-propylamino]oxolane-3-carboxylic acid
CID 66251268
4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66248007
4-[(1,5-dimethylpyrazole-4-carbonyl)-propylamino]oxolane-3-carboxylic acid
CID 66252239
4-[acetyl(propyl)amino]oxolane-3-carboxylic acid
CID 66257984
4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 66246027
4-[furan-2-ylmethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253468
4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66253097
4-[(4,5-dimethylthiophene-2-carbonyl)-propylamino]oxolane-3-carboxylic acid
CID 66260303

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid (CID 66253206) is 4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid is CCCN(C(=O)c1ccccc1I)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid?
The InChIKey is VNNGBFRKCUKKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO4/c1-2-7-17(13-9-21-8-11(13)15(19)20)14(18)10-5-3-4-6-12(10)16/h3-6,11,13H,2,7-9H2,1H3,(H,19,20).
What are the key properties of 4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid?
4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid has a molecular weight of 403.22 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66253206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).