chempirical

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

C9H17NO3CAS 161511-85-9187.24 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
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
161511-85-9
SMILES
CC(C)(C)OC(=O)N1CC[C@H]1CO
InChIKey
XIRUXUKRGUFEKC-ZETCQYMHSA-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/t7-/m0/s1

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Names and synonyms

1 names
  • (S)-1-(tert-Butoxycarbonyl)-2-azetidinemethanol

Work with tert-Butyl (2S)-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

Similar compounds

tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate170491-63-183 % 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 N-Boc-4-piperidinemethanol123855-51-659 % similar tert-Butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate114214-69-656 % similar (S)-1-N-Boc-2-(aminomethyl)pyrrolidine119020-01-856 % similar (2S)-1-[(1,1-Dimethylethoxy)carbonyl]-2-pyrrolidineacetic acid56502-01-356 % similar N-Boc-piperidine-3-methanol116574-71-153 % 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 (R)-3-(Carbamoylmethyl)-5-methylhexanoic acid181289-33-8

Elsewhere

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