2-tert-butyl-3-iodoazetidine-1-carboxylic acid

C8H14INO2 — CID 68657864

IUPAC2-tert-butyl-3-iodoazetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(I)CN1C(=O)O
InChIInChI=1S/C8H14INO2/c1-8(2,3)6-5(9)4-10(6)7(11)12/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyHWOZPIGXJFQWPX-UHFFFAOYSA-N
MW283.11 g/mol
LogP2.20
Rot. Bonds

About 2-tert-butyl-3-iodoazetidine-1-carboxylic acid

2-tert-butyl-3-iodoazetidine-1-carboxylic acid (PubChem CID 68657864) has the molecular formula C8H14INO2 and a molecular weight of 283.11 g/mol. Its IUPAC name is 2-tert-butyl-3-iodoazetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-iodoazetidine-1-carboxylic acid
PubChem CID68657864
Molecular FormulaC8H14INO2
Molecular Weight283.11 g/mol
Exact Mass283.01
IUPAC Name2-tert-butyl-3-iodoazetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(I)CN1C(=O)O
InChIInChI=1S/C8H14INO2/c1-8(2,3)6-5(9)4-10(6)7(11)12/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyHWOZPIGXJFQWPX-UHFFFAOYSA-N
XLogP2.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-iodoazetidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-iodoazetidine-1-carboxylic acid (CID 68657864) is 2-tert-butyl-3-iodoazetidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-iodoazetidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-iodoazetidine-1-carboxylic acid is CC(C)(C)C1C(I)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-iodoazetidine-1-carboxylic acid?
The InChIKey is HWOZPIGXJFQWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14INO2/c1-8(2,3)6-5(9)4-10(6)7(11)12/h5-6H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-tert-butyl-3-iodoazetidine-1-carboxylic acid?
2-tert-butyl-3-iodoazetidine-1-carboxylic acid has a molecular weight of 283.11 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-iodoazetidine-1-carboxylic acid is sourced from PubChem (CID 68657864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).