tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one

C147H276N22O12 — CID 157411142

IUPACtert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one
SMILESCC.CC.CC.CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCC(=O)C1.CC(C)(C)C1CNC(=O)C1.CC(C)(C)OC(=O)N1CCCC(C(C)(C)C)C1.CC(C)(C)c1ccno1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1nc(N)n[nH]1.CC(C)(C)c1ncc[nH]1.CN1CCC(C(C)(C)C)CC1.C[C@@H]1CCCC(=O)C1.C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.C[C@H]1CCCN(C(=O)OC(C)(C)C)C1.Cc1cnc(C(C)(C)C)[nH]1.Cc1ncoc1C(C)(C)C.Cn1ccc(C(C)(C)C)n1.Cn1ccnc1C(C)(C)C
InChIInChI=1S/C14H27NO2.2C11H21NO2.C11H21NO.C10H21N.C10H18O.3C8H14N2.C8H15NO.C8H13NO.2C7H12N2.C7H11NO.C7H12O.C6H12N4.3C2H6/c1-13(2,3)11-8-7-9-15(10-11)12(16)17-14(4,5)6;2*1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-9(13)12-7-5-10(6-8-12)11(2,3)4;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)8-5-4-6-9(11)7-8;1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-5-6-10(4)9-7;1-6-5-9-7(10-6)8(2,3)4;1-8(2,3)6-4-7(10)9-5-6;1-6-7(8(2,3)4)10-5-9-6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-8-9-6;1-6-3-2-4-7(8)5-6;1-6(2,3)4-8-5(7)10-9-4;3*1-2/h11H,7-10H2,1-6H3;2*9H,5-8H2,1-4H3;10H,5-8H2,1-4H3;9H,5-8H2,1-4H3;8H,4-7H2,1-3H3;2*5-6H,1-4H3;5H,1-4H3,(H,9,10);6H,4-5H2,1-3H3,(H,9,10);5H,1-4H3;2*4-5H,1-3H3,(H,8,9);4-5H,1-3H3;6H,2-5H2,1H3;1-3H3,(H3,7,8,9,10);3*1-2H3/t;2*9-;;;;;;;;;;;;6-;;;;/m.10...........1..../s1
InChIKeyBOHMXNXVVJEIQP-DKSKRIRESA-N
MW2543.97 g/mol
LogP36.26
Rot. Bonds

About tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one

tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one (PubChem CID 157411142) has the molecular formula C147H276N22O12 and a molecular weight of 2543.97 g/mol. Its IUPAC name is tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one.

Molecular Properties

Compound Nametert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one
PubChem CID157411142
Molecular FormulaC147H276N22O12
Molecular Weight2543.97 g/mol
Exact Mass2542.17
IUPAC Nametert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one
SMILESCC.CC.CC.CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCC(=O)C1.CC(C)(C)C1CNC(=O)C1.CC(C)(C)OC(=O)N1CCCC(C(C)(C)C)C1.CC(C)(C)c1ccno1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1nc(N)n[nH]1.CC(C)(C)c1ncc[nH]1.CN1CCC(C(C)(C)C)CC1.C[C@@H]1CCCC(=O)C1.C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.C[C@H]1CCCN(C(=O)OC(C)(C)C)C1.Cc1cnc(C(C)(C)C)[nH]1.Cc1ncoc1C(C)(C)C.Cn1ccc(C(C)(C)C)n1.Cn1ccnc1C(C)(C)C
InChIInChI=1S/C14H27NO2.2C11H21NO2.C11H21NO.C10H21N.C10H18O.3C8H14N2.C8H15NO.C8H13NO.2C7H12N2.C7H11NO.C7H12O.C6H12N4.3C2H6/c1-13(2,3)11-8-7-9-15(10-11)12(16)17-14(4,5)6;2*1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-9(13)12-7-5-10(6-8-12)11(2,3)4;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)8-5-4-6-9(11)7-8;1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-5-6-10(4)9-7;1-6-5-9-7(10-6)8(2,3)4;1-8(2,3)6-4-7(10)9-5-6;1-6-7(8(2,3)4)10-5-9-6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-8-9-6;1-6-3-2-4-7(8)5-6;1-6(2,3)4-8-5(7)10-9-4;3*1-2/h11H,7-10H2,1-6H3;2*9H,5-8H2,1-4H3;10H,5-8H2,1-4H3;9H,5-8H2,1-4H3;8H,4-7H2,1-3H3;2*5-6H,1-4H3;5H,1-4H3,(H,9,10);6H,4-5H2,1-3H3,(H,9,10);5H,1-4H3;2*4-5H,1-3H3,(H,8,9);4-5H,1-3H3;6H,2-5H2,1H3;1-3H3,(H3,7,8,9,10);3*1-2H3/t;2*9-;;;;;;;;;;;;6-;;;;/m.10...........1..../s1
InChIKeyBOHMXNXVVJEIQP-DKSKRIRESA-N
XLogP36.26
TPSA416.74 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds
Heavy Atoms181
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002543.97
LogP ≤ 536.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one?
The IUPAC name of tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one (CID 157411142) is tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one.
What is the SMILES notation for tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one?
The canonical SMILES for tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one is CC.CC.CC.CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCC(=O)C1.CC(C)(C)C1CNC(=O)C1.CC(C)(C)OC(=O)N1CCCC(C(C)(C)C)C1.CC(C)(C)c1ccno1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1nc(N)n[nH]1.CC(C)(C)c1ncc[nH]1.CN1CCC(C(C)(C)C)CC1.C[C@@H]1CCCC(=O)C1.C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.C[C@H]1CCCN(C(=O)OC(C)(C)C)C1.Cc1cnc(C(C)(C)C)[nH]1.Cc1ncoc1C(C)(C)C.Cn1ccc(C(C)(C)C)n1.Cn1ccnc1C(C)(C)C.
What is the InChIKey of tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one?
The InChIKey is BOHMXNXVVJEIQP-DKSKRIRESA-N. The full InChI is InChI=1S/C14H27NO2.2C11H21NO2.C11H21NO.C10H21N.C10H18O.3C8H14N2.C8H15NO.C8H13NO.2C7H12N2.C7H11NO.C7H12O.C6H12N4.3C2H6/c1-13(2,3)11-8-7-9-15(10-11)12(16)17-14(4,5)6;2*1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-9(13)12-7-5-10(6-8-12)11(2,3)4;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)8-5-4-6-9(11)7-8;1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-5-6-10(4)9-7;1-6-5-9-7(10-6)8(2,3)4;1-8(2,3)6-4-7(10)9-5-6;1-6-7(8(2,3)4)10-5-9-6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-8-9-6;1-6-3-2-4-7(8)5-6;1-6(2,3)4-8-5(7)10-9-4;3*1-2/h11H,7-10H2,1-6H3;2*9H,5-8H2,1-4H3;10H,5-8H2,1-4H3;9H,5-8H2,1-4H3;8H,4-7H2,1-3H3;2*5-6H,1-4H3;5H,1-4H3,(H,9,10);6H,4-5H2,1-3H3,(H,9,10);5H,1-4H3;2*4-5H,1-3H3,(H,8,9);4-5H,1-3H3;6H,2-5H2,1H3;1-3H3,(H3,7,8,9,10);3*1-2H3/t;2*9-;;;;;;;;;;;;6-;;;;/m.10...........1..../s1.
What are the key properties of tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one?
tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one has a molecular weight of 2543.97 g/mol, XLogP of 36.26, 0 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one is sourced from PubChem (CID 157411142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).