tert-butyl 2-iodoazetidine-1-carboxylate

C8H14INO2 — CID 21250577

IUPACtert-butyl 2-iodoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1I
InChIInChI=1S/C8H14INO2/c1-8(2,3)12-7(11)10-5-4-6(10)9/h6H,4-5H2,1-3H3
InChIKeyDDDJIVPFSGALKE-UHFFFAOYSA-N
MW283.11 g/mol
LogP2.39
Rot. Bonds

About tert-butyl 2-iodoazetidine-1-carboxylate

tert-butyl 2-iodoazetidine-1-carboxylate (PubChem CID 21250577) has the molecular formula C8H14INO2 and a molecular weight of 283.11 g/mol. Its IUPAC name is tert-butyl 2-iodoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-iodoazetidine-1-carboxylate
PubChem CID21250577
Molecular FormulaC8H14INO2
Molecular Weight283.11 g/mol
Exact Mass283.01
IUPAC Nametert-butyl 2-iodoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1I
InChIInChI=1S/C8H14INO2/c1-8(2,3)12-7(11)10-5-4-6(10)9/h6H,4-5H2,1-3H3
InChIKeyDDDJIVPFSGALKE-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-iodoazetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-iodoazetidine-1-carboxylate (CID 21250577) is tert-butyl 2-iodoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-iodoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-iodoazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1I.
What is the InChIKey of tert-butyl 2-iodoazetidine-1-carboxylate?
The InChIKey is DDDJIVPFSGALKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14INO2/c1-8(2,3)12-7(11)10-5-4-6(10)9/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 2-iodoazetidine-1-carboxylate?
tert-butyl 2-iodoazetidine-1-carboxylate has a molecular weight of 283.11 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-iodoazetidine-1-carboxylate is sourced from PubChem (CID 21250577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).