tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate

C16H30INO4 — CID 104969613

IUPACtert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate
SMILESCC(C)OCCOC1(CI)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30INO4/c1-13(2)20-9-10-21-16(11-17)7-6-8-18(12-16)14(19)22-15(3,4)5/h13H,6-12H2,1-5H3
InChIKeySEJAIAMHDBFHDC-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.63
Rot. Bonds6

About tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate

tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate (PubChem CID 104969613) has the molecular formula C16H30INO4 and a molecular weight of 427.32 g/mol. Its IUPAC name is tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate
PubChem CID104969613
Molecular FormulaC16H30INO4
Molecular Weight427.32 g/mol
Exact Mass427.12
IUPAC Nametert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate
SMILESCC(C)OCCOC1(CI)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30INO4/c1-13(2)20-9-10-21-16(11-17)7-6-8-18(12-16)14(19)22-15(3,4)5/h13H,6-12H2,1-5H3
InChIKeySEJAIAMHDBFHDC-UHFFFAOYSA-N
XLogP3.63
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773147
tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 104969629
tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 165494512
tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate
CID 165492993
tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate
CID 165494781
tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate
CID 104969729
tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate
CID 106449116
tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate
CID 104969779
tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate
CID 104969696
tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate
CID 106204873
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
CID 165494931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate (CID 104969613) is tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate is CC(C)OCCOC1(CI)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate?
The InChIKey is SEJAIAMHDBFHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30INO4/c1-13(2)20-9-10-21-16(11-17)7-6-8-18(12-16)14(19)22-15(3,4)5/h13H,6-12H2,1-5H3.
What are the key properties of tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate?
tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate has a molecular weight of 427.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 104969613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).