tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate

C14H24INO3 — CID 66662552

IUPACtert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)OCC(I)C2(C)C
InChIInChI=1S/C14H24INO3/c1-12(2,3)19-11(17)16-7-6-14(9-16)13(4,5)10(15)8-18-14/h10H,6-9H2,1-5H3
InChIKeyAXDRDAJXEMAHGO-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.23
Rot. Bonds

About tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate

tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate (PubChem CID 66662552) has the molecular formula C14H24INO3 and a molecular weight of 381.25 g/mol. Its IUPAC name is tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
PubChem CID66662552
Molecular FormulaC14H24INO3
Molecular Weight381.25 g/mol
Exact Mass381.08
IUPAC Nametert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)OCC(I)C2(C)C
InChIInChI=1S/C14H24INO3/c1-12(2,3)19-11(17)16-7-6-14(9-16)13(4,5)10(15)8-18-14/h10H,6-9H2,1-5H3
InChIKeyAXDRDAJXEMAHGO-UHFFFAOYSA-N
XLogP3.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.23
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 4,4-dimethyl-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 66662118
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 2,7-dioxa-11-azadispiro[2.0.54.43]tridecane-11-carboxylate
CID 175691146
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 3-(aminooxymethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 105490874
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
CID 171093014
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040
tert-butyl 8-amino-6,10-dioxa-2-azaspiro[4.6]undecane-2-carboxylate
CID 178200490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate (CID 66662552) is tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(C1)OCC(I)C2(C)C.
What is the InChIKey of tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate?
The InChIKey is AXDRDAJXEMAHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24INO3/c1-12(2,3)19-11(17)16-7-6-14(9-16)13(4,5)10(15)8-18-14/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate?
tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate has a molecular weight of 381.25 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-4,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 66662552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).