ethyl 3-bromo-3-iodopiperidine-1-carboxylate

C8H13BrINO2 — CID 102589424

IUPACethyl 3-bromo-3-iodopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(Br)(I)C1
InChIInChI=1S/C8H13BrINO2/c1-2-13-7(12)11-5-3-4-8(9,10)6-11/h2-6H2,1H3
InChIKeyZGDPPTRPILAHOP-UHFFFAOYSA-N
MW362.01 g/mol
LogP2.76
Rot. Bonds1

About ethyl 3-bromo-3-iodopiperidine-1-carboxylate

ethyl 3-bromo-3-iodopiperidine-1-carboxylate (PubChem CID 102589424) has the molecular formula C8H13BrINO2 and a molecular weight of 362.01 g/mol. Its IUPAC name is ethyl 3-bromo-3-iodopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-3-iodopiperidine-1-carboxylate
PubChem CID102589424
Molecular FormulaC8H13BrINO2
Molecular Weight362.01 g/mol
Exact Mass360.92
IUPAC Nameethyl 3-bromo-3-iodopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(Br)(I)C1
InChIInChI=1S/C8H13BrINO2/c1-2-13-7(12)11-5-3-4-8(9,10)6-11/h2-6H2,1H3
InChIKeyZGDPPTRPILAHOP-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.01
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3-difluoropiperidine-1-carboxylate
CID 118335614
ethyl azetidine-1-carboxylate
CID 14088501
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate
CID 11299809
tert-butyl (3R)-3-amino-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 97111496
ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate
CID 19100940
ethyl 4-methyl-4-propylazepane-1-carboxylate
CID 146751878

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-3-iodopiperidine-1-carboxylate?
The IUPAC name of ethyl 3-bromo-3-iodopiperidine-1-carboxylate (CID 102589424) is ethyl 3-bromo-3-iodopiperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-bromo-3-iodopiperidine-1-carboxylate?
The canonical SMILES for ethyl 3-bromo-3-iodopiperidine-1-carboxylate is CCOC(=O)N1CCCC(Br)(I)C1.
What is the InChIKey of ethyl 3-bromo-3-iodopiperidine-1-carboxylate?
The InChIKey is ZGDPPTRPILAHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrINO2/c1-2-13-7(12)11-5-3-4-8(9,10)6-11/h2-6H2,1H3.
What are the key properties of ethyl 3-bromo-3-iodopiperidine-1-carboxylate?
ethyl 3-bromo-3-iodopiperidine-1-carboxylate has a molecular weight of 362.01 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-3-iodopiperidine-1-carboxylate is sourced from PubChem (CID 102589424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).