tert-Butyl 1-oxa-6-azaspiro(2.5)octane-6-carboxylate

HCID 22135564CAS 147804-30-6

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Basic information

Standard SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CO2
InChIKey: ULSBMKGFFFMGOI-UHFFFAOYSA-N
Molecular formula: C11H19NO3
Average molar mass: 213.27 g/mol
Monoisotopic mass: 213.13649347

Overview

See also: 1-Oxa-6-azaspiro(2.5)octane, N-BOC protected (annotation moved to).

Names & identifiers

Preferred name: tert-Butyl 1-oxa-6-azaspiro(2.5)octane-6-carboxylate
IUPAC: tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
English name: 1-Oxa-6-azaspiro[2.5]octane-6-carboxylic acid, 1,1-dimethylethyl ester
Molecular formula: C11H19NO3
Molecular weight: 213.27

Names & synonyms

tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylateDTXSID30622734tert-Butyl 1-oxa-6-azaspiro(2.5)octane-6-carboxylateRefChem:1099503DTXCID20573488147804-30-61-OXA-6-AZASPIRO[2.5]OCTANE-6-CARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTERMFCD077793851-Oxa-6-azaspiro[2.5]octane-6-carboxylic acid tert-butyl ester6-BOC-1-OXA-6-AZASPIRO[2.5]OCTANEN-BOC-1-OXA-6-AZASPIRO[2.5]OCTANE6-(tert-butoxycarbonyl)-1-oxa-6-azaspiro[2.5]octane

Show more names

t-Butyl 1-Oxa-6-azaspiro[2.5]octane-6-carboxylate6-Boc-1-oxa-6-azaspiro[2.5]octane,97%1-OXA-6-AZASPIRO[2.5]OCTANE-6-CARBOXYLIC ACIDN-Boc-1-Oxa-6-azaspiro[2.5]octane-6-carboxylic acidtert-Butyl 1-oxa-6-azaspiro[2.5]octan-6-carboxylate6-Aza-1-oxaspiro[2.5]octane-6-carboxylic acid tert-butyl ester1-Oxa-6-aza-spiro[2.5]octan-6-carboxylic acid tert-butyl ester2-oxa-6-azaspiro[2.5]octane-6-carboxylic acid tert-butyl ester

EN300-418851,1-Dimethylethyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate1-Oxa-6-azaspiro[2,5]octane-6-carboxylic acid tert-butyl ester1-Oxa-6-azaspiro[2.5]octane-6-carboxylic acid tert-butyl ester, AldrichCPRTERT-BUTYL 1-OXA-6-AZASPIRO[2,5]OCTANE-6-CARBOXYLATE1-Oxa-6-aza-spiro[2.5]octane-6-carboxylic acid tert-butyl esterA808694SCHEMBL156363

Database identifiers

CAS: 147804-30-6
PubChem CID: 22135564
DTXSID: DTXSID30622734
Nikkaji: J1.224.056B

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 261

Physicochemical properties

Melting point: 50 · 50-52℃
Boiling point: 297.6 · 297.6±33.0 °C(Predicted)
Density: 1.12 · 1.12
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: -0.82 · -0.82±0.20(Predicted)
form: Crystalline Powder
color: White
InChI: InChI=1S/C11H19NO3/c1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11/h4-8H2,1-3H3
InChIKey: ULSBMKGFFFMGOI-UHFFFAOYSA-N
SMILES: O1C2(CCN(C(OC(C)(C)C)=O)CC2)C1
UNSPSC Code: 12352108 · 12352108
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-26-36/37/39-45
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-26-36/37/39-45
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses1-Oxa-6-azaspiro[2.5]octane-6-carboxylic Acid tert-Butyl Ester is used in the synthesis of a T-type Ca2+ channel antagonist, 4-Aminomethyl-4-fluoropiperidine.