chempirical

tert-Butyl 2-(hydroxymethyl)azetidine-1-carboxylate

C9H17NO3CAS 174346-82-8187.24 g/mol

Open in Covalent MOL file
OONHO
AlcoholCarbamate

Properties

Molecular formula
C9H17NO3
Molar mass
187.24 g/mol
Exact mass
187.1208 Da
logP
0.99Crippen estimate
Polar surface area
49.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
174346-82-8
SMILES
CC(C)(C)OC(=O)N1CCC1CO
InChIKey
XIRUXUKRGUFEKC-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(10)6-11/h7,11H,4-6H2,1-3H3

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Names and synonyms

1 names
  • 2-Hydroxymethyl-azetidine-1-carboxylic acid tert-butyl ester

Work with tert-Butyl 2-(hydroxymethyl)azetidine-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

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.

tert-Butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate161511-85-9Defined stereoisomer

Similar compounds

tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate170491-63-183 % similar N-Boc-piperidine-2-methanol157634-00-981 % similar tert-Butyl (3R)-3-(hydroxymethyl)morpholine-4-carboxylate215917-99-069 % similar tert-Butyl 2-(hydroxymethyl)piperazine-1-carboxylate205434-75-968 % similar 1-[(tert-Butoxy)carbonyl]azetidine-2-carboxylic acid159749-28-762 % similar Boc-D-azetidine-2-carboxylic acid228857-58-762 % similar tert-Butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate118811-03-361 % similar 1,1-Dimethylethyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinecarboxylate61478-26-061 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(S)-3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester101469-92-5 3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester103057-44-9 tert-Butyl N-(1-(hydroxymethyl)cyclopropyl)carbamate107017-73-2 tert-Butyl (3R)-3-hydroxypyrrolidine-1-carboxylate109431-87-0 3-Hydroxy-3-methyl-azetidine-1-carboxylic acid tert-butyl ester1104083-23-9 1-Boc-azetidine-3-ylmethanol142253-56-3 3-(Carbamoylmethyl)-5-methylhexanoic acid181289-15-6

Elsewhere

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