tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate

C11H18INO2 — CID 90219761

IUPACtert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate
SMILESC=C(I)C1(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18INO2/c1-8(12)11(5)6-13(7-11)9(14)15-10(2,3)4/h1,6-7H2,2-5H3
InChIKeyFEEZBVDHAJGKHL-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.19
Rot. Bonds1

About tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate

tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate (PubChem CID 90219761) has the molecular formula C11H18INO2 and a molecular weight of 323.17 g/mol. Its IUPAC name is tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate
PubChem CID90219761
Molecular FormulaC11H18INO2
Molecular Weight323.17 g/mol
Exact Mass323.04
IUPAC Nametert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate
SMILESC=C(I)C1(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18INO2/c1-8(12)11(5)6-13(7-11)9(14)15-10(2,3)4/h1,6-7H2,2-5H3
InChIKeyFEEZBVDHAJGKHL-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.19
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 3-[methoxy(methyl)carbamoyl]-3-methylazetidine-1-carboxylate
CID 162509759
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate
CID 162723963
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 3-formyloxy-3-methylazetidine-1-carboxylate
CID 171798737
tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate
CID 126745334
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
CID 176582761
CID 176582761
tert-butyl 3,3-dimethylpiperazin-4-ium-1-carboxylate
CID 34180306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate (CID 90219761) is tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate is C=C(I)C1(C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate?
The InChIKey is FEEZBVDHAJGKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO2/c1-8(12)11(5)6-13(7-11)9(14)15-10(2,3)4/h1,6-7H2,2-5H3.
What are the key properties of tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate?
tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate has a molecular weight of 323.17 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 90219761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).