tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate

C11H18INO3 — CID 87550193

IUPACtert-butyl 4-formyl-2-iodopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=O)CC1I
InChIInChI=1S/C11H18INO3/c1-11(2,3)16-10(15)13-5-4-8(7-14)6-9(13)12/h7-9H,4-6H2,1-3H3
InChIKeyGPLJTKMCTUPXGA-UHFFFAOYSA-N
MW339.17 g/mol
LogP2.59
Rot. Bonds1

About tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate

tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate (PubChem CID 87550193) has the molecular formula C11H18INO3 and a molecular weight of 339.17 g/mol. Its IUPAC name is tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-formyl-2-iodopiperidine-1-carboxylate
PubChem CID87550193
Molecular FormulaC11H18INO3
Molecular Weight339.17 g/mol
Exact Mass339.03
IUPAC Nametert-butyl 4-formyl-2-iodopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=O)CC1I
InChIInChI=1S/C11H18INO3/c1-11(2,3)16-10(15)13-5-4-8(7-14)6-9(13)12/h7-9H,4-6H2,1-3H3
InChIKeyGPLJTKMCTUPXGA-UHFFFAOYSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate (CID 87550193) is tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C=O)CC1I.
What is the InChIKey of tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate?
The InChIKey is GPLJTKMCTUPXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO3/c1-11(2,3)16-10(15)13-5-4-8(7-14)6-9(13)12/h7-9H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate?
tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate has a molecular weight of 339.17 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate is sourced from PubChem (CID 87550193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).