Benzyl 3-iodoazetidine-1-carboxylate

C₁₁H₁₂INO₂CAS 939759-26-9317.13 g/mol

Open in Covalent MOL file

Alkyl halide Carbamate

Properties

Molecular formula: C₁₁H₁₂INO₂
Molar mass: 317.13 g/mol
Exact mass: 316.9913 Da
logP: 2.44Crippen estimate
Polar surface area: 29.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

939759-26-9

SMILES

C1C(CN1C(=O)OCC2=CC=CC=C2)I

InChIKey

SNXKRIUJMHHPOB-UHFFFAOYSA-N

InChI

InChI=1S/C11H12INO2/c12-10-6-13(7-10)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C11H13INO2 317.9986

[M + Na]+

[M + Na]+ Calcd for C11H12INNaO2 339.9805

[M − H]−

[M − H]− Calcd for C11H11INO2 315.9840

Elemental analysis

Anal. Calcd for C11H12INO2: C, 41.66; H, 3.81; N, 4.42.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 name

3-Iodo-azetidine-1-carboxylic acid benzyl ester

Work with Benzyl 3-iodoazetidine-1-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzyl 6-oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate31865-25-570 % similar Phenylmethyl 3-amino-1-azetidinecarboxylate112257-20-268 % similar Benzyl 3-hydroxyazetidine-1-carboxylate128117-22-668 % similar 1-Benzyloxycarbonylazetidine-3-carboxylic acid97628-92-763 % similar Benzyl 3-pyrroline-1-carboxylate31970-04-461 % similar Methyl 1-cbz-azetidine-3-carboxylate757239-60-460 % similar (R)-(-)-1-CBZ-3-pyrrolidinol100858-33-158 % similar (S)-1-Cbz-3-aminopyrrolidine122536-72-558 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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