tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate

C14H26INO4 — CID 114773147

IUPACtert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate
SMILESCOCCOC1(CI)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26INO4/c1-13(2,3)20-12(17)16-7-5-6-14(10-15,11-16)19-9-8-18-4/h5-11H2,1-4H3
InChIKeyPBVLFYFCTWYUTG-UHFFFAOYSA-N
MW399.27 g/mol
LogP2.85
Rot. Bonds5

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

tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate (PubChem CID 114773147) has the molecular formula C14H26INO4 and a molecular weight of 399.27 g/mol. Its IUPAC name is tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate
PubChem CID114773147
Molecular FormulaC14H26INO4
Molecular Weight399.27 g/mol
Exact Mass399.09
IUPAC Nametert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate
SMILESCOCCOC1(CI)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26INO4/c1-13(2,3)20-12(17)16-7-5-6-14(10-15,11-16)19-9-8-18-4/h5-11H2,1-4H3
InChIKeyPBVLFYFCTWYUTG-UHFFFAOYSA-N
XLogP2.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 52.85
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-propan-2-yloxyethoxy)piperidine-1-carboxylate
CID 104969613
tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate
CID 165492993
tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 104969629
tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate
CID 104969779
tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 165494512
2-[3-(2-methoxyethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140750
tert-butyl 4-(bromomethyl)-4-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773138
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate
CID 165494781
tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate
CID 104969696
2-[3-[2-(2-methoxyethoxy)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140978
tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate
CID 106204873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate (CID 114773147) is tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate is COCCOC1(CI)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate?
The InChIKey is PBVLFYFCTWYUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26INO4/c1-13(2,3)20-12(17)16-7-5-6-14(10-15,11-16)19-9-8-18-4/h5-11H2,1-4H3.
What are the key properties of tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate?
tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate has a molecular weight of 399.27 g/mol, XLogP of 2.85, 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-methoxyethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 114773147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).