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

C16H28INO5 — CID 18674834

IUPACtert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate
SMILESCOCOC1CN(C(=O)OC(C)(C)C)CCC1COC/C=C/I
InChIInChI=1S/C16H28INO5/c1-16(2,3)23-15(19)18-8-6-13(11-21-9-5-7-17)14(10-18)22-12-20-4/h5,7,13-14H,6,8-12H2,1-4H3/b7-5+
InChIKeyMOMKECDXLXDPRO-FNORWQNLSA-N
MW441.31 g/mol
LogP3.20
Rot. Bonds7

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

tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate (PubChem CID 18674834) has the molecular formula C16H28INO5 and a molecular weight of 441.31 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate
PubChem CID18674834
Molecular FormulaC16H28INO5
Molecular Weight441.31 g/mol
Exact Mass441.10
IUPAC Nametert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate
SMILESCOCOC1CN(C(=O)OC(C)(C)C)CCC1COC/C=C/I
InChIInChI=1S/C16H28INO5/c1-16(2,3)23-15(19)18-8-6-13(11-21-9-5-7-17)14(10-18)22-12-20-4/h5,7,13-14H,6,8-12H2,1-4H3/b7-5+
InChIKeyMOMKECDXLXDPRO-FNORWQNLSA-N
XLogP3.20
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate (CID 18674834) is tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate is COCOC1CN(C(=O)OC(C)(C)C)CCC1COC/C=C/I.
What is the InChIKey of tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
The InChIKey is MOMKECDXLXDPRO-FNORWQNLSA-N. The full InChI is InChI=1S/C16H28INO5/c1-16(2,3)23-15(19)18-8-6-13(11-21-9-5-7-17)14(10-18)22-12-20-4/h5,7,13-14H,6,8-12H2,1-4H3/b7-5+.
What are the key properties of tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate has a molecular weight of 441.31 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 18674834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).