tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate

C12H19NO3 — CID 130676124

IUPACtert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OC2C12CCC2
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(14)13-7-8-9(15-8)12(13)5-4-6-12/h8-9H,4-7H2,1-3H3
InChIKeyFBGODVSBKYSLRJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.93
Rot. Bonds

About tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate

tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate (PubChem CID 130676124) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate.

Molecular Properties

Compound Nametert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate
PubChem CID130676124
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OC2C12CCC2
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(14)13-7-8-9(15-8)12(13)5-4-6-12/h8-9H,4-7H2,1-3H3
InChIKeyFBGODVSBKYSLRJ-UHFFFAOYSA-N
XLogP1.93
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate
CID 134967784
tert-butyl (2S,3S,4aR,8S,8aR)-8-formyl-2-hydroxy-3-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126540211
tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 123990309
tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 118199316
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127
tert-butyl (2S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126501567
tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxyethyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 118199662
tert-butyl (2S,3S,4aR,8R,8aR)-2,3-dimethoxy-8-(methoxymethyl)-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126507074
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 118199323
tert-butyl 6-(aminomethyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate;hydrochloride
CID 146049689

Frequently Asked Questions

What is the IUPAC name of tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate?
The IUPAC name of tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate (CID 130676124) is tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate.
What is the SMILES notation for tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate?
The canonical SMILES for tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate is CC(C)(C)OC(=O)N1CC2OC2C12CCC2.
What is the InChIKey of tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate?
The InChIKey is FBGODVSBKYSLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(14)13-7-8-9(15-8)12(13)5-4-6-12/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate?
tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate is sourced from PubChem (CID 130676124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).