acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde

C72H139F3N8O13 — CID 159897368

IUPACacetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde
SMILESCC(=O)N(CC(C)(C)C)C1CCCCC1.CC(=O)N(CC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)OC(C)=O.CC(C)(C)CN.CC(C)(C)CNC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCN(CC)CC.O=CC(F)(F)F
InChIInChI=1S/C17H32N2O3.C15H30N2O2.C13H25NO.C10H17NO3.C6H15N.C5H13N.C4H6O3.C2HF3O/c1-13(20)19(12-16(2,3)4)14-8-10-18(11-9-14)15(21)22-17(5,6)7;1-14(2,3)11-16-12-7-9-17(10-8-12)13(18)19-15(4,5)6;1-11(15)14(10-13(2,3)4)12-8-6-5-7-9-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-4-7(5-2)6-3;1-5(2,3)4-6;1-3(5)7-4(2)6;3-2(4,5)1-6/h14H,8-12H2,1-7H3;12,16H,7-11H2,1-6H3;12H,5-10H2,1-4H3;4-7H2,1-3H3;4-6H2,1-3H3;4,6H2,1-3H3;1-2H3;1H
InChIKeyNVMZMRRWWSWELU-UHFFFAOYSA-N
MW1381.94 g/mol
LogP14.29
Rot. Bonds9

About acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde

acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 159897368) has the molecular formula C72H139F3N8O13 and a molecular weight of 1381.94 g/mol. Its IUPAC name is acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nameacetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde
PubChem CID159897368
Molecular FormulaC72H139F3N8O13
Molecular Weight1381.94 g/mol
Exact Mass1381.04
IUPAC Nameacetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde
SMILESCC(=O)N(CC(C)(C)C)C1CCCCC1.CC(=O)N(CC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)OC(C)=O.CC(C)(C)CN.CC(C)(C)CNC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCN(CC)CC.O=CC(F)(F)F
InChIInChI=1S/C17H32N2O3.C15H30N2O2.C13H25NO.C10H17NO3.C6H15N.C5H13N.C4H6O3.C2HF3O/c1-13(20)19(12-16(2,3)4)14-8-10-18(11-9-14)15(21)22-17(5,6)7;1-14(2,3)11-16-12-7-9-17(10-8-12)13(18)19-15(4,5)6;1-11(15)14(10-13(2,3)4)12-8-6-5-7-9-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-4-7(5-2)6-3;1-5(2,3)4-6;1-3(5)7-4(2)6;3-2(4,5)1-6/h14H,8-12H2,1-7H3;12,16H,7-11H2,1-6H3;12H,5-10H2,1-4H3;4-7H2,1-3H3;4-6H2,1-3H3;4,6H2,1-3H3;1-2H3;1H
InChIKeyNVMZMRRWWSWELU-UHFFFAOYSA-N
XLogP14.29
TPSA248.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.94
LogP ≤ 514.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde
CID 157147240
acetaldehyde;tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexanamine;2,2,2-trifluoroethanamine
CID 157656039
acetyl acetate;tert-butyl 4-[acetyl(methoxy)amino]piperidine-1-carboxylate;tert-butyl 4-(methoxyamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-methoxy-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide;O-methylhydroxylamine
CID 159123121
acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride
CID 160993692

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde (CID 159897368) is acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde is CC(=O)N(CC(C)(C)C)C1CCCCC1.CC(=O)N(CC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)OC(C)=O.CC(C)(C)CN.CC(C)(C)CNC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCN(CC)CC.O=CC(F)(F)F.
What is the InChIKey of acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is NVMZMRRWWSWELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3.C15H30N2O2.C13H25NO.C10H17NO3.C6H15N.C5H13N.C4H6O3.C2HF3O/c1-13(20)19(12-16(2,3)4)14-8-10-18(11-9-14)15(21)22-17(5,6)7;1-14(2,3)11-16-12-7-9-17(10-8-12)13(18)19-15(4,5)6;1-11(15)14(10-13(2,3)4)12-8-6-5-7-9-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-4-7(5-2)6-3;1-5(2,3)4-6;1-3(5)7-4(2)6;3-2(4,5)1-6/h14H,8-12H2,1-7H3;12,16H,7-11H2,1-6H3;12H,5-10H2,1-4H3;4-7H2,1-3H3;4-6H2,1-3H3;4,6H2,1-3H3;1-2H3;1H.
What are the key properties of acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde?
acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1381.94 g/mol, XLogP of 14.29, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;tert-butyl 4-[acetyl(2,2-dimethylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2,2-dimethylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2,2-dimethylpropyl)acetamide;N,N-diethylethanamine;2,2-dimethylpropan-1-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159897368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).