tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate

C11H18INO3 — CID 121223083

IUPACtert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)CC1CCI
InChIInChI=1S/C11H18INO3/c1-11(2,3)16-10(15)7-13-8(4-5-12)6-9(13)14/h8H,4-7H2,1-3H3
InChIKeyQISWFFJDTJTOSA-UHFFFAOYSA-N
MW339.17 g/mol
LogP1.75
Rot. Bonds4

About tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate

tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate (PubChem CID 121223083) has the molecular formula C11H18INO3 and a molecular weight of 339.17 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate
PubChem CID121223083
Molecular FormulaC11H18INO3
Molecular Weight339.17 g/mol
Exact Mass339.03
IUPAC Nametert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)CC1CCI
InChIInChI=1S/C11H18INO3/c1-11(2,3)16-10(15)7-13-8(4-5-12)6-9(13)14/h8H,4-7H2,1-3H3
InChIKeyQISWFFJDTJTOSA-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate
CID 143957858
tert-butyl 2-[1-[2-(methylamino)-2-oxoethyl]-4-oxoazetidin-2-yl]acetate
CID 13228405
tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate
CID 18933252
tert-butyl 3-[(2R)-1-hydroxy-4-oxoazetidin-2-yl]propanoate
CID 10036217
methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate
CID 12692439
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-4-yl]acetic acid
CID 18985782
tert-butyl 2-(2-oxopiperazin-1-yl)acetate
CID 10584737
tert-butyl 2-(3-amino-6-ethyl-2-hydroxy-2H-pyridin-1-yl)acetate
CID 140981417
(2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 170690388
tert-butyl 2-(5-oxo-1,6-dihydropyridazin-2-yl)acetate
CID 91620371
tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate
CID 71032139
(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-2-carboxylic acid
CID 124662011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate (CID 121223083) is tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)CC1CCI.
What is the InChIKey of tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate?
The InChIKey is QISWFFJDTJTOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO3/c1-11(2,3)16-10(15)7-13-8(4-5-12)6-9(13)14/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate?
tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate has a molecular weight of 339.17 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 121223083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).