tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate

C16H30INO4 — CID 165492993

IUPACtert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate
SMILESCOC(C)(C)COC1(CI)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30INO4/c1-14(2,3)22-13(19)18-9-7-8-16(10-17,11-18)21-12-15(4,5)20-6/h7-12H2,1-6H3
InChIKeyNGIATBIOIGATOL-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate

tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate (PubChem CID 165492993) has the molecular formula C16H30INO4 and a molecular weight of 427.32 g/mol. Its IUPAC name is tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate
PubChem CID165492993
Molecular FormulaC16H30INO4
Molecular Weight427.32 g/mol
Exact Mass427.12
IUPAC Nametert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate
SMILESCOC(C)(C)COC1(CI)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30INO4/c1-14(2,3)22-13(19)18-9-7-8-16(10-17,11-18)21-12-15(4,5)20-6/h7-12H2,1-6H3
InChIKeyNGIATBIOIGATOL-UHFFFAOYSA-N
XLogP3.63
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': '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-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate
CID 104969613
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 (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
tert-butyl 3-(2,3-dichloroprop-2-enoxy)-3-ethylpiperidine-1-carboxylate
CID 83205696
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905
tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate
CID 104969779
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate (CID 165492993) is tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate is COC(C)(C)COC1(CI)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate?
The InChIKey is NGIATBIOIGATOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30INO4/c1-14(2,3)22-13(19)18-9-7-8-16(10-17,11-18)21-12-15(4,5)20-6/h7-12H2,1-6H3.
What are the key properties of tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate?
tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate has a molecular weight of 427.32 g/mol, XLogP of 3.63, 5 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-methoxy-2-methylpropoxy)piperidine-1-carboxylate is sourced from PubChem (CID 165492993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).