tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate

C12H19F2NO4 — CID 146272659

IUPACtert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(OC(F)F)CO2)C1
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(16)15-6-12(7-15)4-8(5-17-12)18-9(13)14/h8-9H,4-7H2,1-3H3
InChIKeySUXAYQFNDRXWBB-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.00
Rot. Bonds2

About tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 146272659) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID146272659
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Nametert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(OC(F)F)CO2)C1
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(16)15-6-12(7-15)4-8(5-17-12)18-9(13)14/h8-9H,4-7H2,1-3H3
InChIKeySUXAYQFNDRXWBB-UHFFFAOYSA-N
XLogP2.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate
CID 122440040
tert-butyl 7-(aminomethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 121229340
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl 7-(1,2-oxazol-3-ylcarbamoylamino)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 154764940
(3R,5S)-9-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-9-azaspiro[4.5]decane-3-carboxylic acid
CID 97111514
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
tert-butyl 3-fluoro-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 155896173
tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 167525017
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl 3-propan-2-yloxyazetidine-1-carboxylate
CID 59346870
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate
CID 178013714

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate (CID 146272659) is tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(OC(F)F)CO2)C1.
What is the InChIKey of tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is SUXAYQFNDRXWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-11(2,3)19-10(16)15-6-12(7-15)4-8(5-17-12)18-9(13)14/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 279.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 146272659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).