tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate

C17H28INO6 — CID 18674798

IUPACtert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate
SMILESCOCOC1CN(C(=O)OC(C)(C)C)CCC1C(/C=C/I)OC(C)=O
InChIInChI=1S/C17H28INO6/c1-12(20)24-14(6-8-18)13-7-9-19(10-15(13)23-11-22-5)16(21)25-17(2,3)4/h6,8,13-15H,7,9-11H2,1-5H3/b8-6+
InChIKeyRSJPELVVVHTKIH-SOFGYWHQSA-N
MW469.32 g/mol
LogP3.11
Rot. Bonds6

About tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate

tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate (PubChem CID 18674798) has the molecular formula C17H28INO6 and a molecular weight of 469.32 g/mol. Its IUPAC name is tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate
PubChem CID18674798
Molecular FormulaC17H28INO6
Molecular Weight469.32 g/mol
Exact Mass469.10
IUPAC Nametert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate
SMILESCOCOC1CN(C(=O)OC(C)(C)C)CCC1C(/C=C/I)OC(C)=O
InChIInChI=1S/C17H28INO6/c1-12(20)24-14(6-8-18)13-7-9-19(10-15(13)23-11-22-5)16(21)25-17(2,3)4/h6,8,13-15H,7,9-11H2,1-5H3/b8-6+
InChIKeyRSJPELVVVHTKIH-SOFGYWHQSA-N
XLogP3.11
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate (CID 18674798) is tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate is COCOC1CN(C(=O)OC(C)(C)C)CCC1C(/C=C/I)OC(C)=O.
What is the InChIKey of tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
The InChIKey is RSJPELVVVHTKIH-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H28INO6/c1-12(20)24-14(6-8-18)13-7-9-19(10-15(13)23-11-22-5)16(21)25-17(2,3)4/h6,8,13-15H,7,9-11H2,1-5H3/b8-6+.
What are the key properties of tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate has a molecular weight of 469.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 18674798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).