tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate

C16H30INO5 — CID 104969779

IUPACtert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate
SMILESCOCCOCCOC1(CI)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30INO5/c1-15(2,3)23-14(19)18-7-5-16(13-17,6-8-18)22-12-11-21-10-9-20-4/h5-13H2,1-4H3
InChIKeyGHMFCCKBSZPTGT-UHFFFAOYSA-N
MW443.32 g/mol
LogP2.87
Rot. Bonds8

About tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate

tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate (PubChem CID 104969779) has the molecular formula C16H30INO5 and a molecular weight of 443.32 g/mol. Its IUPAC name is tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate
PubChem CID104969779
Molecular FormulaC16H30INO5
Molecular Weight443.32 g/mol
Exact Mass443.12
IUPAC Nametert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate
SMILESCOCCOCCOC1(CI)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30INO5/c1-15(2,3)23-14(19)18-7-5-16(13-17,6-8-18)22-12-11-21-10-9-20-4/h5-13H2,1-4H3
InChIKeyGHMFCCKBSZPTGT-UHFFFAOYSA-N
XLogP2.87
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate
CID 104969696
tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate
CID 106449116
tert-butyl 4-(bromomethyl)-4-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773138
tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773147
tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate
CID 106204873
tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate
CID 114772360
tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 104969629
2-[3-[2-(2-methoxyethoxy)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140978
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169
2-[3-(2-methoxyethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate (CID 104969779) is tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate is COCCOCCOC1(CI)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate?
The InChIKey is GHMFCCKBSZPTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30INO5/c1-15(2,3)23-14(19)18-7-5-16(13-17,6-8-18)22-12-11-21-10-9-20-4/h5-13H2,1-4H3.
What are the key properties of tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate?
tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate has a molecular weight of 443.32 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 104969779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).