(2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid

C13H14INO5 — CID 90823192

IUPAC(2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CC[C@@H]2C(=O)O)cc(I)c1OC
InChIInChI=1S/C13H14INO5/c1-19-10-6-7(5-8(14)11(10)20-2)12(16)15-4-3-9(15)13(17)18/h5-6,9H,3-4H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyRTSBDMBUILHDNT-SECBINFHSA-N
MW391.16 g/mol
LogP1.61
Rot. Bonds4

About (2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid

(2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid (PubChem CID 90823192) has the molecular formula C13H14INO5 and a molecular weight of 391.16 g/mol. Its IUPAC name is (2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
PubChem CID90823192
Molecular FormulaC13H14INO5
Molecular Weight391.16 g/mol
Exact Mass390.99
IUPAC Name(2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CC[C@@H]2C(=O)O)cc(I)c1OC
InChIInChI=1S/C13H14INO5/c1-19-10-6-7(5-8(14)11(10)20-2)12(16)15-4-3-9(15)13(17)18/h5-6,9H,3-4H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyRTSBDMBUILHDNT-SECBINFHSA-N
XLogP1.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.16
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid (CID 90823192) is (2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid is COc1cc(C(=O)N2CC[C@@H]2C(=O)O)cc(I)c1OC.
What is the InChIKey of (2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid?
The InChIKey is RTSBDMBUILHDNT-SECBINFHSA-N. The full InChI is InChI=1S/C13H14INO5/c1-19-10-6-7(5-8(14)11(10)20-2)12(16)15-4-3-9(15)13(17)18/h5-6,9H,3-4H2,1-2H3,(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid?
(2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid has a molecular weight of 391.16 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 90823192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).