tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate

C14H22N2O3 — CID 83844589

IUPACtert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)CC2N=C=O
InChIInChI=1S/C14H22N2O3/c1-13(2,3)19-12(18)16-7-4-5-14(6-8-16)9-11(14)15-10-17/h11H,4-9H2,1-3H3
InChIKeyJOGUFFBDOLXDEN-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate

tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate (PubChem CID 83844589) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate
PubChem CID83844589
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nametert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)CC2N=C=O
InChIInChI=1S/C14H22N2O3/c1-13(2,3)19-12(18)16-7-4-5-14(6-8-16)9-11(14)15-10-17/h11H,4-9H2,1-3H3
InChIKeyJOGUFFBDOLXDEN-UHFFFAOYSA-N
XLogP2.50
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate
CID 97106917
tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 121207544
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
potassium trifluoro-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]boranuide
CID 146155743
tert-butyl (5S,9S)-9-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 124555987
tert-butyl 5-amino-3-azaspiro[5.5]undecane-3-carboxylate
CID 76850181
tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate
CID 84813827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate (CID 83844589) is tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CC1)CC2N=C=O.
What is the InChIKey of tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate?
The InChIKey is JOGUFFBDOLXDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-13(2,3)19-12(18)16-7-4-5-14(6-8-16)9-11(14)15-10-17/h11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate?
tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate is sourced from PubChem (CID 83844589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).