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

C17H32INO4 — CID 106449116

IUPACtert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate
SMILESCC(C)COCCOC1(CI)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H32INO4/c1-14(2)12-21-10-11-22-17(13-18)6-8-19(9-7-17)15(20)23-16(3,4)5/h14H,6-13H2,1-5H3
InChIKeyMNRLOVOJWUXKID-UHFFFAOYSA-N
MW441.35 g/mol
LogP3.88
Rot. Bonds7

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

tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate (PubChem CID 106449116) has the molecular formula C17H32INO4 and a molecular weight of 441.35 g/mol. Its IUPAC name is tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate
PubChem CID106449116
Molecular FormulaC17H32INO4
Molecular Weight441.35 g/mol
Exact Mass441.14
IUPAC Nametert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate
SMILESCC(C)COCCOC1(CI)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H32INO4/c1-14(2)12-21-10-11-22-17(13-18)6-8-19(9-7-17)15(20)23-16(3,4)5/h14H,6-13H2,1-5H3
InChIKeyMNRLOVOJWUXKID-UHFFFAOYSA-N
XLogP3.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 53.88
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 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 4-(bromomethyl)-4-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773138
tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate
CID 104969613
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 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773147
tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 104969629
4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane
CID 106449091
tert-butyl 4-methyl-4-(2-methylpropylamino)piperidine-1-carboxylate
CID 104956396
tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate
CID 114772360

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate (CID 106449116) is tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate is CC(C)COCCOC1(CI)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate?
The InChIKey is MNRLOVOJWUXKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32INO4/c1-14(2)12-21-10-11-22-17(13-18)6-8-19(9-7-17)15(20)23-16(3,4)5/h14H,6-13H2,1-5H3.
What are the key properties of tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate?
tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate has a molecular weight of 441.35 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 106449116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).