tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane

C30H63IN2O6 — CID 158098307

IUPACtert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane
SMILESC.C.CC1CC(CCO)CCN1C(=O)OC(C)(C)C.CI.COCCC1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C14H27NO3.C13H25NO3.CH3I.2CH4/c1-11-10-12(7-9-17-5)6-8-15(11)13(16)18-14(2,3)4;1-10-9-11(6-8-15)5-7-14(10)12(16)17-13(2,3)4;1-2;;/h11-12H,6-10H2,1-5H3;10-11,15H,5-9H2,1-4H3;1H3;2*1H4
InChIKeyFOXZMIFRSMOFIV-UHFFFAOYSA-N
MW674.75 g/mol
LogP7.79
Rot. Bonds5

About tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane

tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane (PubChem CID 158098307) has the molecular formula C30H63IN2O6 and a molecular weight of 674.75 g/mol. Its IUPAC name is tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane.

Molecular Properties

Compound Nametert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane
PubChem CID158098307
Molecular FormulaC30H63IN2O6
Molecular Weight674.75 g/mol
Exact Mass674.37
IUPAC Nametert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane
SMILESC.C.CC1CC(CCO)CCN1C(=O)OC(C)(C)C.CI.COCCC1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C14H27NO3.C13H25NO3.CH3I.2CH4/c1-11-10-12(7-9-17-5)6-8-15(11)13(16)18-14(2,3)4;1-10-9-11(6-8-15)5-7-14(10)12(16)17-13(2,3)4;1-2;;/h11-12H,6-10H2,1-5H3;10-11,15H,5-9H2,1-4H3;1H3;2*1H4
InChIKeyFOXZMIFRSMOFIV-UHFFFAOYSA-N
XLogP7.79
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(4-methoxypiperidin-1-yl)methyl]-2-methylpiperidine-1-carboxylate
CID 126842158
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate
CID 119029033
4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylic acid
CID 151002782
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl (2S,4S)-4-amino-2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 156892220
tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
CID 172691809
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68911164
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane?
The IUPAC name of tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane (CID 158098307) is tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane.
What is the SMILES notation for tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane?
The canonical SMILES for tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane is C.C.CC1CC(CCO)CCN1C(=O)OC(C)(C)C.CI.COCCC1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane?
The InChIKey is FOXZMIFRSMOFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3.C13H25NO3.CH3I.2CH4/c1-11-10-12(7-9-17-5)6-8-15(11)13(16)18-14(2,3)4;1-10-9-11(6-8-15)5-7-14(10)12(16)17-13(2,3)4;1-2;;/h11-12H,6-10H2,1-5H3;10-11,15H,5-9H2,1-4H3;1H3;2*1H4.
What are the key properties of tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane?
tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane has a molecular weight of 674.75 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane is sourced from PubChem (CID 158098307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).