(R)-5-Bromomethyl-2-pyrrolidinone

C₅H₈BrNOCAS 98612-60-3178.03 g/mol

Open in Covalent MOL file

Alkyl halide Amide Lactam

Properties

Molecular formula: C₅H₈BrNO
Molar mass: 178.03 g/mol
Exact mass: 176.9789 Da
logP: 0.66Crippen estimate
Polar surface area: 29.1 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

98612-60-3

SMILES

C1CC(=O)N[C@H]1CBr

InChIKey

QFOSFXPTXNRRMF-SCSAIBSYSA-N

InChI

InChI=1S/C5H8BrNO/c6-3-4-1-2-5(8)7-4/h4H,1-3H2,(H,7,8)/t4-/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.90 (br d, J = 5.0 Hz, 1H), 4.21 (m, J = 7.0, 5.0 Hz, 1H), 3.68 (d, J = 7.0 Hz, 2H), 2.30 (t, J = 7.0 Hz, 2H), 2.15 (q, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.6, 58.5, 41.0, 29.2, 27.3.

[M + H]+

[M + H]+ Calcd for C5H9BrNO 177.9862

[M + Na]+

[M + Na]+ Calcd for C5H8BrNNaO 199.9681

[M − H]−

[M − H]− Calcd for C5H7BrNO 175.9717

Elemental analysis

Anal. Calcd for C5H8BrNO: C, 33.73; H, 4.53; N, 7.87.

Weigh it out

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

Names and synonyms

1 name

(5R)-5-(Bromomethyl)pyrrolidin-2-one

Work with (R)-5-Bromomethyl-2-pyrrolidinone

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

(5S)-5-(Hydroxymethyl)-2-pyrrolidinone17342-08-457 % similar 5-Ethenyl-2-pyrrolidinone7529-16-042 % similar Pyroglutamic acid149-87-141 % similar (+)-Pyroglutamic acid4042-36-841 % similar L-Pyroglutamic acid98-79-341 % similar Zinc PCA15454-75-837 % similar Sodium pyroglutamate28874-51-337 % similar Methyl pyroglutamate4931-66-237 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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