Tert-butyl octahydropyrrolo(3,4-c)pyrrole-2-carboxylate

HCID 4142526CAS 141449-85-6

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)OC(=O)N1CC2CNCC2C1
InChIKey: FYUVLZRRIRGSTE-UHFFFAOYSA-N
Molecular formula: C11H20N2O2
Average molar mass: 212.29 g/mol
Monoisotopic mass: 212.15247788

Names & identifiers

Preferred name: Tert-butyl octahydropyrrolo(3,4-c)pyrrole-2-carboxylate
IUPAC: tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
English name: 2-Boc-hexahydro-pyrrolo[3,4-c]pyrrole
Molecular formula: C11H20N2O2
Molecular weight: 212.29

Names & synonyms

tert-butyl octahydropyrrolo[3,4-c]pyrrole-2-carboxylateHexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid tert-butyl esterTert-butyl octahydropyrrolo(3,4-c)pyrrole-2-carboxylateHexahydropyrrolo(3,4-c)pyrrole-2-carboxylic acid tert-butyl esterRefChem:896464676-383-9141449-85-6tert-butyl hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate2-Boc-Hexahydro-pyrrolo[3,4-C]pyrrole2-BOC-Hexahydropyrrolo[3,4-c]pyrroleMFCD04115128tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

Show more names

2-Boc-hexahydro-pyrrpol[3...tert-butyl hexahydropyrrolo[34-c]pyrrole-2(1H)-carboxylatePyrrolo[3,4-c]Pyrrole-2(1H)-CaN-BOC-3,7-Diazabicyclo[3,3,0]octane2-Boc-Hexahydro-Pyrrol[3,4-c]Pyrrole

Pyrrolo[3,4-c]pyrrole-2(1H)-carboxylic acid, hexahydro-, 1,1-dimethylethyl ester2-BOC-HEXAHYDRO-PYRRPOL[3,4-C]PYRROLEHexahydro-pyrrolo[3,4-c]pyrrole-2-carboxylic acid tert-butyl estertert-butyl hexahydropyrrolo[3,4-c]-pyrrole-2(1H)-carboxylatetert-butyl (3as,6as)-rel-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate2-boc-octahydropyrrolo[3,4-c]pyrrole2-BOC-HSCHEMBL584860

Database identifiers

CAS: 141449-85-6
PubChem CID: 4142526
DTXSID: DTXSID40399849
EC Number: 676-383-9

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 248

Physicochemical properties

Boiling point: 295.4 · 295.4±33.0 °C(Predicted)
Density: 1.076 · 1.076±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 10.72 · 10.72±0.20(Predicted)
form: solid
color: White to off-white
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H227
Precautionary statements: 501 · P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

hs_code: 2933998090
Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314-H227
Precautionary statements: P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405

Chemistry & industry

Applications

Uses2-Boc-Hexahydro-pyrrolo[3,4-C]pyrrole is an organic synthetic intermediate compound used in the preparation of anticancer agent compounds and sigma-2 ligands.