8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one

C13H22INO2 — CID 165470128

IUPAC8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one
SMILESCC(C)(C)N1CCC2(CC1)CC(=O)OC2CI
InChIInChI=1S/C13H22INO2/c1-12(2,3)15-6-4-13(5-7-15)8-11(16)17-10(13)9-14/h10H,4-9H2,1-3H3
InChIKeySJPSHFLWAZHOJP-UHFFFAOYSA-N
MW351.23 g/mol
LogP2.62
Rot. Bonds1

About 8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one

8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one (PubChem CID 165470128) has the molecular formula C13H22INO2 and a molecular weight of 351.23 g/mol. Its IUPAC name is 8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one
PubChem CID165470128
Molecular FormulaC13H22INO2
Molecular Weight351.23 g/mol
Exact Mass351.07
IUPAC Name8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one
SMILESCC(C)(C)N1CCC2(CC1)CC(=O)OC2CI
InChIInChI=1S/C13H22INO2/c1-12(2,3)15-6-4-13(5-7-15)8-11(16)17-10(13)9-14/h10H,4-9H2,1-3H3
InChIKeySJPSHFLWAZHOJP-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one?
The IUPAC name of 8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one (CID 165470128) is 8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one?
The canonical SMILES for 8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one is CC(C)(C)N1CCC2(CC1)CC(=O)OC2CI.
What is the InChIKey of 8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one?
The InChIKey is SJPSHFLWAZHOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22INO2/c1-12(2,3)15-6-4-13(5-7-15)8-11(16)17-10(13)9-14/h10H,4-9H2,1-3H3.
What are the key properties of 8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one?
8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one has a molecular weight of 351.23 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-1-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 165470128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).