tert-Butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

C₁₀H₁₉NO₃CAS 114214-69-6201.27 g/mol

Open in Covalent MOL file

Alcohol Carbamate

Properties

Molecular formula: C₁₀H₁₉NO₃
Molar mass: 201.27 g/mol
Exact mass: 201.1365 Da
logP: 1.24Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed25% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation25% of notifiers
H400 Very toxic to aquatic life25% of notifiers
H410 Very toxic to aquatic life with long lasting effects25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

114214-69-6

SMILES

CC(C)(C)OC(=O)N1CCC(C1)CO

InChIKey

HKIGXXRMJFUUKV-UHFFFAOYSA-N

InChI

InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h8,12H,4-7H2,1-3H3

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

Names and synonyms

1 names

1-Boc-3-hydroxymethylpyrrolidine

Work with tert-Butyl 3-(hydroxymethyl)pyrrolidine-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 (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate138108-72-2Defined stereoisomer (S)-3-Hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester199174-24-8Defined stereoisomer

Similar compounds

N-Boc-piperidine-3-methanol116574-71-184 % similar tert-Butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate140695-84-784 % similar tert-Butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate140695-85-884 % similar N-Boc-4-piperidinemethanol123855-51-683 % similar 1-Boc-azetidine-3-ylmethanol142253-56-377 % similar (R)-N-Boc-3-(aminomethyl)pyrrolidine199174-29-369 % similar (S)-1-Boc-3-(aminomethyl)pyrrolidine199175-10-569 % similar 1-(tert-Butoxycarbonyl)-4-(2-hydroxyethyl)piperidine89151-44-068 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl 4-hydroxypiperidine-1-carboxylate109384-19-2 (S)-tert-Butyl (1-hydroxypent-4-en-2-yl)carbamate116613-81-1 Capryloylglycine14246-53-8 (R)-1-Boc-3-hydroxypiperidine143900-43-0 (S)-1-Boc-3-hydroxypiperidine143900-44-1 tert-Butyl trans-3-hydroxymethylcyclobutylcarbamate167081-37-0 1,1-Dimethylethyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate167465-99-8

Elsewhere

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