(S)-3-(Boc-amino)pyrrolidine

C₉H₁₈N₂O₂CAS 122536-76-9186.25 g/mol

Open in Covalent MOL file

Carbamate Secondary amine

Properties

Molecular formula: C₉H₁₈N₂O₂
Molar mass: 186.25 g/mol
Exact mass: 186.1368 Da
logP: 0.87Crippen estimate
Polar surface area: 50.4 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Danger

H314 Causes severe skin burns and eye damage10% of notifiers
H315 Causes skin irritation90% of notifiers
H319 Causes serious eye irritation90% of notifiers
H335 May cause respiratory irritation88% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

122536-76-9

SMILES

CC(C)(C)OC(=O)N[C@H]1CCNC1

InChIKey

DQQJBEAXSOOCPG-ZETCQYMHSA-N

InChI

InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m0/s1

Weigh it out

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

Names and synonyms

1 names

(3S)-(-)-3-(tert-Butoxycarbonylamino)pyrrolidine

Work with (S)-3-(Boc-amino)pyrrolidine

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.

(3R)-(+)-3-(tert-Butoxycarbonylamino)pyrrolidine122536-77-0Enantiomer 3-N-Boc-aminopyrrolidine99724-19-3Stereo not defined

Similar compounds

3-(Boc-amino)piperidine172603-05-382 % similar tert-Butyl N-[(3S)-piperidin-3-yl]carbamate216854-23-882 % similar (R)-3-(Boc-amino)piperidine309956-78-382 % similar 3-N-Boc-amino-azetidine91188-13-575 % similar tert-Butyl N-(azetidin-3-yl)carbamate hydrochloride217806-26-369 % similar 3-Boc-aminomethylpyrrolidine149366-79-062 % similar (S)-3-N-Boc-aminomethyl pyrrolidine173340-26-662 % similar exo-3-Boc-aminotropane132234-68-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-(-)-1-tert-Butoxycarbonyl-3-aminopyrrolidine147081-44-5 (R)-tert-Butyl 3-aminopyrrolidine-1-carboxylate147081-49-0 tert-Butyl 3-aminopyrrolidine-1-carboxylate186550-13-0 1-Boc-3-(aminomethyl)azetidine325775-44-8 1-Boc-3-methylaminoazetidine454703-20-9 Dimorpholinomethane5625-90-1 tert-Butyl piperazine-1-carboxylate57260-71-6

Elsewhere

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