tert-butyl 3-iodoazetidine-1-carboxylate

C8H14INO2 — CID 11000522

IUPACtert-butyl 3-iodoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(I)C1
InChIInChI=1S/C8H14INO2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5H2,1-3H3
InChIKeyXPDIKRMPZNLBAC-UHFFFAOYSA-N
MW283.11 g/mol
LogP2.04
Rot. Bonds

About tert-butyl 3-iodoazetidine-1-carboxylate

tert-butyl 3-iodoazetidine-1-carboxylate (PubChem CID 11000522) has the molecular formula C8H14INO2 and a molecular weight of 283.11 g/mol. Its IUPAC name is tert-butyl 3-iodoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodoazetidine-1-carboxylate
PubChem CID11000522
Molecular FormulaC8H14INO2
Molecular Weight283.11 g/mol
Exact Mass283.01
IUPAC Nametert-butyl 3-iodoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(I)C1
InChIInChI=1S/C8H14INO2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5H2,1-3H3
InChIKeyXPDIKRMPZNLBAC-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
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'}

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Related Compounds

1-(tert-Butoxycarbonyl)azetidine
CID 11205910
tert-Butyl 3-(iodomethyl)azetidine-1-carboxylate
CID 53249943
1-Boc-3-fluoro-3-methylazetidine
CID 55271007
Tert-butyl 3-(2-iodoethyl)azetidine-1-carboxylate
CID 19034125
2-iodo-N-Boc-azetidine
CID 21250577
Tert-butyl 3-methylazetidine-1-carboxylate
CID 55267375
Tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
1-Boc-3-iodomethyl-3-fluoroazetidine
CID 72207808
tert-Butyl 3-fluoro-3-(fluoromethyl)azetidine-1-carboxylate
CID 89861673
Tert-butyl 2-fluoroazetidine-1-carboxylate
CID 141373456
tert-butyl N-butyl-N-(iodomethyl)carbamate
CID 135059863
tert-butyl N-fluoro-N-(3-iodopropyl)carbamate
CID 22178373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodoazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-iodoazetidine-1-carboxylate (CID 11000522) is tert-butyl 3-iodoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-iodoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-iodoazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(I)C1.
What is the InChIKey of tert-butyl 3-iodoazetidine-1-carboxylate?
The InChIKey is XPDIKRMPZNLBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14INO2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-iodoazetidine-1-carboxylate?
tert-butyl 3-iodoazetidine-1-carboxylate has a molecular weight of 283.11 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodoazetidine-1-carboxylate is sourced from PubChem (CID 11000522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).