tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate

HCID 10103880CAS 114214-49-2

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)OC(=O)N1CC2OC2C1
InChIKey: NXZIGGBPLGAPTI-UHFFFAOYSA-N
Molecular formula: C9H15NO3
Average molar mass: 185.22 g/mol
Monoisotopic mass: 185.10519334

Names & identifiers

Preferred name: tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate
IUPAC: tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
English name: 3-Boc-6-oxa-3-aza-bicyclo[3.1.0]hexane
Molecular formula: C9H15NO3
Molecular weight: 185.22

Names & synonyms

114214-49-2tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylateDTXSID90435605tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylateRefChem:383708DTXCID40386431676-408-3NXZIGGBPLGAPTI-UHFFFAOYSA-N3-Boc-6-oxa-3-aza-bicyclo[3.1.0]hexane6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic acid tert-butyl esterMFCD086914073-Boc-6-oxa-3-azabicyclo[3.1.0]hexane

Show more names

SW-39SWF-39VOSA-011o[3.1.0]hexane3-Boc-6-oxa-3-azabicycLN-Boc-6-Oxa-3-azabicyclo[3.1.0]hexane1-(tert-Butoxycarbonyl)-3,4-epoxypyrrolidine

6-Oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxylic acid tert-butyl ester6-Oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic acid, 1,1-dimethylethyl estertert-Butyl6-Oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate3-Boc-6-oxa-3-aza-bicyclotert-Butyl 6-oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxylateN-boc-3,4-epoxypyrrolidine1-Boc-3,4-epoxypyrrolidineSCHEMBL376518

Database identifiers

CAS: 114214-49-2
PubChem CID: 10103880
DTXSID: DTXSID90435605
EC Number: 676-408-3
Nikkaji: J693.431E

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 224

Physicochemical properties

Boiling point: 252.7 · 252.7±33.0 °C(Predicted)
Density: 1.181 · 1.181±0.06 g/cm3(Predicted)
refractive index: 1.46 to · 1.4600 to 1.4640
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to lump to clear liquid
pka: -0.98 · -0.98±0.20(Predicted)
color: White or Colorless to Light yellow
InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(11)10-4-6-7(5-10)12-6/h6-7H,4-5H2,1-3H3
InChIKey: NXZIGGBPLGAPTI-UHFFFAOYSA-N
SMILES: C12C(O1)CN(C(OC(C)(C)C)=O)C2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (40%): 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (40%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 1 item

Uses6-Oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic Acid tert-Butyl Ester, can be used as an intermediate in the synthesis of pharmaceutical products including inhibitors and anticancer compounds. It is used in the synthesis of chiral pyrrolidine Inhibitors with the ability to bind to Neuronal Nitric Oxide Synthase.