tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate

C14H24INO3 — CID 121229816

IUPACtert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCC(CI)O2)C1
InChIInChI=1S/C14H24INO3/c1-13(2,3)19-12(17)16-8-7-14(10-16)6-4-5-11(9-15)18-14/h11H,4-10H2,1-3H3
InChIKeyXEGXXMPNXYWNKF-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.37
Rot. Bonds1

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

tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 121229816) has the molecular formula C14H24INO3 and a molecular weight of 381.25 g/mol. Its IUPAC name is tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID121229816
Molecular FormulaC14H24INO3
Molecular Weight381.25 g/mol
Exact Mass381.08
IUPAC Nametert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCC(CI)O2)C1
InChIInChI=1S/C14H24INO3/c1-13(2,3)19-12(17)16-8-7-14(10-16)6-4-5-11(9-15)18-14/h11H,4-10H2,1-3H3
InChIKeyXEGXXMPNXYWNKF-UHFFFAOYSA-N
XLogP3.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate
CID 154828517
tert-butyl 2-(aminomethyl)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 121229920
8-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-8-azaspiro[5.5]undecane-2-carboxylic acid
CID 162342316
tert-butyl 7-(sulfamoylmethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate
CID 165444330
tert-butyl 2-(bromomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 138987543
tert-butyl (2R,5R)-2-formyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
CID 71763342
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 (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807
tert-butyl (5S,9S)-9-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 124555987
tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 124637195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate (CID 121229816) is tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCC(CI)O2)C1.
What is the InChIKey of tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is XEGXXMPNXYWNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24INO3/c1-13(2,3)19-12(17)16-8-7-14(10-16)6-4-5-11(9-15)18-14/h11H,4-10H2,1-3H3.
What are the key properties of tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate?
tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 381.25 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 121229816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).