tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate

C15H28INO2 — CID 141447138

IUPACtert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CI)CC1C(C)(C)C
InChIInChI=1S/C15H28INO2/c1-14(2,3)12-9-11(10-16)7-8-17(12)13(18)19-15(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyWYSJSVCDLXEGAN-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.48
Rot. Bonds1

About tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate

tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate (PubChem CID 141447138) has the molecular formula C15H28INO2 and a molecular weight of 381.30 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate
PubChem CID141447138
Molecular FormulaC15H28INO2
Molecular Weight381.30 g/mol
Exact Mass381.12
IUPAC Nametert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CI)CC1C(C)(C)C
InChIInChI=1S/C15H28INO2/c1-14(2,3)12-9-11(10-16)7-8-17(12)13(18)19-15(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyWYSJSVCDLXEGAN-UHFFFAOYSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 155600125
tert-butyl (2R,4S)-4-butyl-2-(2-hydroxypentan-2-yl)piperidine-1-carboxylate
CID 143875824
ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate
CID 18665884
tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
CID 172691809
tert-butyl 4-(aminomethyl)-2-cyclopropylpiperidine-1-carboxylate
CID 83919917
2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 146329554
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl (1R,5R,6S)-6-hydroxy-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131017793
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate (CID 141447138) is tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CI)CC1C(C)(C)C.
What is the InChIKey of tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate?
The InChIKey is WYSJSVCDLXEGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28INO2/c1-14(2,3)12-9-11(10-16)7-8-17(12)13(18)19-15(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate?
tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate has a molecular weight of 381.30 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 141447138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).