tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate

C13H22INO4 — CID 154828517

IUPACtert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(COCC(CI)O2)C1
InChIInChI=1S/C13H22INO4/c1-12(2,3)19-11(16)15-5-4-13(8-15)9-17-7-10(6-14)18-13/h10H,4-9H2,1-3H3
InChIKeyKNNAUPCCGSQALF-UHFFFAOYSA-N
MW383.23 g/mol
LogP2.22
Rot. Bonds1

About tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 154828517) has the molecular formula C13H22INO4 and a molecular weight of 383.23 g/mol. Its IUPAC name is tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID154828517
Molecular FormulaC13H22INO4
Molecular Weight383.23 g/mol
Exact Mass383.06
IUPAC Nametert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(COCC(CI)O2)C1
InChIInChI=1S/C13H22INO4/c1-12(2,3)19-11(16)15-5-4-13(8-15)9-17-7-10(6-14)18-13/h10H,4-9H2,1-3H3
InChIKeyKNNAUPCCGSQALF-UHFFFAOYSA-N
XLogP2.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-(sulfamoylmethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate
CID 165444330
tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 121229816
tert-butyl 8-amino-6,10-dioxa-2-azaspiro[4.6]undecane-2-carboxylate
CID 178200490
tert-butyl 2-(aminomethyl)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 121229920
9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid
CID 146050262
tert-butyl 2-(bromomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 138987543
tert-butyl (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807
tert-butyl 6-(hydroxymethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 71762894
tert-butyl 6-(aminomethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 122164280
tert-butyl (2R)-4-tert-butyl-2-(methoxymethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 129374313
tert-butyl 6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 82386799
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate (CID 154828517) is tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(COCC(CI)O2)C1.
What is the InChIKey of tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is KNNAUPCCGSQALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22INO4/c1-12(2,3)19-11(16)15-5-4-13(8-15)9-17-7-10(6-14)18-13/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate?
tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 383.23 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 154828517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).