tert-butyl 3-iodobenzoate

C11H13IO2 — CID 18386959

IUPACtert-butyl 3-iodobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(I)c1
InChIInChI=1S/C11H13IO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3
InChIKeyXZUWLKIILSZGIR-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.25
Rot. Bonds1

About tert-butyl 3-iodobenzoate

tert-butyl 3-iodobenzoate (PubChem CID 18386959) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is tert-butyl 3-iodobenzoate.

Molecular Properties

Compound Nametert-butyl 3-iodobenzoate
PubChem CID18386959
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Nametert-butyl 3-iodobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(I)c1
InChIInChI=1S/C11H13IO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3
InChIKeyXZUWLKIILSZGIR-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
CID 162139404
CID 162139404
tert-butyl 3-ethynylbenzoate
CID 71743555
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
tert-butyl 3-[amino(methyl)amino]benzoate
CID 151677747
tert-butyl 3-(ethylamino)benzoate
CID 18375541
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
tert-butyl 3-isothiocyanatobenzoate
CID 4062670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodobenzoate?
The IUPAC name of tert-butyl 3-iodobenzoate (CID 18386959) is tert-butyl 3-iodobenzoate.
What is the SMILES notation for tert-butyl 3-iodobenzoate?
The canonical SMILES for tert-butyl 3-iodobenzoate is CC(C)(C)OC(=O)c1cccc(I)c1.
What is the InChIKey of tert-butyl 3-iodobenzoate?
The InChIKey is XZUWLKIILSZGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3.
What are the key properties of tert-butyl 3-iodobenzoate?
tert-butyl 3-iodobenzoate has a molecular weight of 304.13 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodobenzoate is sourced from PubChem (CID 18386959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).