(3R)-(+)-1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine

C₁₆H₂₄N₂O₂CAS 131878-23-4276.38 g/mol

Open in Covalent MOL file

Carbamate Tertiary amine

Properties

Molecular formula: C₁₆H₂₄N₂O₂
Molar mass: 276.38 g/mol
Exact mass: 276.1838 Da
logP: 2.79Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3
Stereocentres: Rin SMILES atom order

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage97.5% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

131878-23-4

SMILES

CC(C)(C)OC(=O)N[C@@H]1CCN(C1)CC2=CC=CC=C2

InChIKey

PHOIDJGLYWEUEK-CQSZACIVSA-N

InChI

InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)17-14-9-10-18(12-14)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,17,19)/t14-/m1/s1

Weigh it out

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

Work with (3R)-(+)-1-Benzyl-3-(tert-butoxycarbonylamino)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.

(S)-(-)-1-Benzyl-3-(boc-amino)pyrrolidine131852-53-4Enantiomer

Similar compounds

1-Benzyl-3-acetamidopyrrolidine28506-01-662 % similar tert-Butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate106454-69-756 % similar N-Boc-DL-phenylalaninol145149-48-056 % similar tert-Butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate66605-57-056 % similar tert-Butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate72155-45-455 % similar (R)-(+)-2-(tert-Butoxycarbonylamino)-3-phenylpropanal77119-85-855 % similar Boc-L-homophenylalanine100564-78-153 % similar (S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-653 % similar

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

Same formula

(S)-tert-Butyl 3-(4-aminophenyl)piperidine-1-carboxylate1171197-20-8 1-N-Boc-4-(phenylamino)piperidine125541-22-2 1,1-Dimethylethyl (2S)-2-(phenylmethyl)-1-piperazinecarboxylate169447-86-3 4-P-Aminophenyl-1-boc-piperidine170011-57-1 1,1-Dimethylethyl 2-(phenylmethyl)-1-piperazinecarboxylate481038-63-5 tert-Butyl 3-Benzylpiperazine-1-carboxylate502649-29-8 tert-Butyl 4-benzylpiperazine-1-carboxylate57260-70-5

Elsewhere

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