tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone

C50H97N5O6 — CID 161428551

IUPACtert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
SMILESCC(=O)N1CCCC(C)C1.CC(=O)N1CCCCC1C.CC1CCCCC1.CC1CCCN(C)C1.CC1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)N1CCC(C)CC1
InChIInChI=1S/C11H21NO2.C9H17NO2.2C8H15NO.C7H15N.C7H14/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-3-12-9(11)10-6-4-8(2)5-7-10;1-7-4-3-5-9(6-7)8(2)10;1-7-5-3-4-6-9(7)8(2)10;1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7/h9H,5-8H2,1-4H3;8H,3-7H2,1-2H3;2*7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,2-6H2,1H3
InChIKeyVXRUSFQDCLLBEN-UHFFFAOYSA-N
MW864.35 g/mol
LogP11.14
Rot. Bonds1

About tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone

tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 161428551) has the molecular formula C50H97N5O6 and a molecular weight of 864.35 g/mol. Its IUPAC name is tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Nametert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
PubChem CID161428551
Molecular FormulaC50H97N5O6
Molecular Weight864.35 g/mol
Exact Mass863.74
IUPAC Nametert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
SMILESCC(=O)N1CCCC(C)C1.CC(=O)N1CCCCC1C.CC1CCCCC1.CC1CCCN(C)C1.CC1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)N1CCC(C)CC1
InChIInChI=1S/C11H21NO2.C9H17NO2.2C8H15NO.C7H15N.C7H14/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-3-12-9(11)10-6-4-8(2)5-7-10;1-7-4-3-5-9(6-7)8(2)10;1-7-5-3-4-6-9(7)8(2)10;1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7/h9H,5-8H2,1-4H3;8H,3-7H2,1-2H3;2*7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,2-6H2,1H3
InChIKeyVXRUSFQDCLLBEN-UHFFFAOYSA-N
XLogP11.14
TPSA102.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.35
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methane;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate
CID 157689442
Tert-butyl 4-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine;bis(1,3-dimethylpiperidine);1,4-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methane;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
CID 158453796
Tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methane;4-methylpiperidine;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
CID 158835368
Tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate
CID 159143684
Tert-butyl 4-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine;bis(1,3-dimethylpiperidine);1,4-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methane;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
CID 159712254
Tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methane;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
CID 160184993
Tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;bis(tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate);tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 160605348
Tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methane;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
CID 160710621
Tert-butyl 4-methylpiperidine-1-carboxylate;tris(1,3-dimethylpiperidine);1,4-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methane;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
CID 161001117
Tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 162052834
1,3-Dimethylpiperidine;1-ethyl-4-methylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methane;methylcyclohexane;4-methylpiperidine-1-carboxamide;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
CID 162136591

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone (CID 161428551) is tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone is CC(=O)N1CCCC(C)C1.CC(=O)N1CCCCC1C.CC1CCCCC1.CC1CCCN(C)C1.CC1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)N1CCC(C)CC1.
What is the InChIKey of tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is VXRUSFQDCLLBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.C9H17NO2.2C8H15NO.C7H15N.C7H14/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-3-12-9(11)10-6-4-8(2)5-7-10;1-7-4-3-5-9(6-7)8(2)10;1-7-5-3-4-6-9(7)8(2)10;1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7/h9H,5-8H2,1-4H3;8H,3-7H2,1-2H3;2*7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,2-6H2,1H3.
What are the key properties of tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone?
tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 864.35 g/mol, XLogP of 11.14, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methylcyclohexane;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 161428551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).