1-[(tert-Butoxy)carbonyl]azetidine-2-carboxylic acid

C₉H₁₅NO₄CAS 159749-28-7201.22 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₉H₁₅NO₄
Molar mass: 201.22 g/mol
Exact mass: 201.1001 Da
logP: 1.08Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H410 Very toxic to aquatic life with long lasting effects66.7% of notifiers
H412 Harmful to aquatic life with long lasting effects33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

159749-28-7

SMILES

CC(C)(C)OC(=O)N1CCC1C(=O)O

InChIKey

JWJVSDZKYYXDDN-UHFFFAOYSA-N

InChI

InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)

Weigh it out

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

Names and synonyms

1 names

Azetidine-1,2-dicarboxylic acid 1-tert-butyl ester

Work with 1-[(tert-Butoxy)carbonyl]azetidine-2-carboxylic acid

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

1-Boc-L-azetidine-2-carboxylic acid51077-14-6Defined stereoisomer Boc-D-azetidine-2-carboxylic acid228857-58-7Defined stereoisomer

Similar compounds

Boc-L-proline15761-39-483 % similar (2R)-1-[(tert-Butoxy)carbonyl]pyrrolidine-2-carboxylic acid37784-17-183 % similar 1-[(tert-Butoxy)carbonyl]pyrrolidine-2-carboxylic acid59433-50-083 % similar 1-[(tert-Butoxy)carbonyl]piperidine-2-carboxylic acid118552-55-981 % similar (2S)-1-((tert-Butoxy)carbonyl)piperidine-2-carboxylic acid26250-84-081 % similar (R)-(+)-N-Boc-2-piperidinecarboxylic acid28697-17-881 % similar N-Boc-2-piperidinecarboxylic acid98303-20-981 % similar 4-(tert-Butoxycarbonyl)morpholine-3-carboxylic acid212650-43-670 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(Ethoxycarbonyl)-4-piperidinecarboxylic acid118133-15-6 1-Boc-Azetidine-3-carboxylic acid142253-55-2 1-Amino-4-oxocyclohexanecarboxylic acid ethylene ketal54621-18-0 2-tert-Butoxycarbonylamino-acrylic acid methyl ester55477-80-0 1-[(tert-Butoxycarbonyl)amino]cyclopropanecarboxylic acid88950-64-5

Elsewhere

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