tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate

C16H22INO3 — CID 67203985

IUPACtert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cccc(I)c2)C1
InChIInChI=1S/C16H22INO3/c1-16(2,3)21-15(19)18-9-5-8-14(11-18)20-13-7-4-6-12(17)10-13/h4,6-7,10,14H,5,8-9,11H2,1-3H3
InChIKeyISPZPXOFJFOMEQ-UHFFFAOYSA-N
MW403.26 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate

tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate (PubChem CID 67203985) has the molecular formula C16H22INO3 and a molecular weight of 403.26 g/mol. Its IUPAC name is tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
PubChem CID67203985
Molecular FormulaC16H22INO3
Molecular Weight403.26 g/mol
Exact Mass403.06
IUPAC Nametert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cccc(I)c2)C1
InChIInChI=1S/C16H22INO3/c1-16(2,3)21-15(19)18-9-5-8-14(11-18)20-13-7-4-6-12(17)10-13/h4,6-7,10,14H,5,8-9,11H2,1-3H3
InChIKeyISPZPXOFJFOMEQ-UHFFFAOYSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-(dimethylamino)phenoxy]piperidine-1-carboxylate
CID 24902463
tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate
CID 169354657
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
CID 99866452
tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate
CID 176877608
tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 66840399
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate
CID 122694530
tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 170566656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate (CID 67203985) is tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Oc2cccc(I)c2)C1.
What is the InChIKey of tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate?
The InChIKey is ISPZPXOFJFOMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO3/c1-16(2,3)21-15(19)18-9-5-8-14(11-18)20-13-7-4-6-12(17)10-13/h4,6-7,10,14H,5,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate?
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate has a molecular weight of 403.26 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 67203985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).