3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

HCID 102892CAS 2873-36-1
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)CC1NC(=O)C2CCCN2C1=O
InChIKey
SZJNCZMRZAUNQT-UHFFFAOYSA-N
Molecular formula
C11H18N2O2
Average molar mass
210.27 g/mol
Monoisotopic mass
210.13682782

Overview

3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.

Names & identifiers

Preferred name
3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
IUPAC
3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
English name
3-Isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Molecular formula
C11H18N2O2
Molecular weight
210.27

Names & synonyms

5654-86-4Cyclo(Pro-Leu)3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dioneCyclo(leucyloprolyl)3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dionePyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dioneCyclo(leucylprolyl)Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-32510-93-3
Show more names
cyclic dipeptide with prolineCyclo(leucyl-prolyl) (Mixture of Diastereomers)Octahydro-3-(2-methylpropyl)pyrrolo[1,2-a]pyrazine-1,4-dione2,3,6,7,8,8a-Hexahydro-3-isobutylpyrrolo[1,2-a]pyrazine-1,4-dione6,7,8,8a-Tetrahydro-3-isobutylpyrrolo[1,2-a]pyrazine-1,4(2H,3H)-dione
EINECS 220-710-6BRN 0085716Cyclo(proline-leucine)UNII-KQV8MY059BSCHEMBL168687orb1684995ACon0_000484ACon1_000716

Database identifiers

CAS
2873-36-1、5654-86-4
PubChem CID
102892
DTXSID
DTXSID40905040
ChEBI
CHEBI:228605
Nikkaji
J92.058D

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
49.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
15

Physicochemical properties

Melting point
163 · 163-165 °C(Solv: ethyl acetate (141-78-6))
Boiling point
427.6 · 427.6±34.0 °C(Predicted)
Density
1.14 · 1.14±0.1 g/cm3(Predicted)
pka
13.27 · 13.27±0.40(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications

UsesCyclo(leucyloprolyl) is a useful research chemical, a flavor detected in champagne and canned sparkling wine.

Suppliers37 total

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南京昱盛康生物科技有限公司13327808530 · [email protected]

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