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

C48H84F3N7O16 — CID 157056579

About 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

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 (PubChem CID 157056579) has the molecular formula C48H84F3N7O16 and a molecular weight of 1072.23 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157056579
• Molecular Formula: C48H84F3N7O16
• Molecular Weight: 1072.23 g/mol
• Exact Mass: 1071.59
• IUPAC Name: 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
• SMILES: CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CON(C(C)=O)C1CCN(C(=O)C(F)(F)F)CC1.CON(C(C)=O)C1CCN(C(=O)OC(C)(C)C)CC1.CONC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C13H24N2O4.C11H22N2O3.C10H15F3N2O3.C10H17NO3.C4H6O3/c1-10(16)15(18-5)11-6-8-14(9-7-11)12(17)19-13(2,3)4;1-11(2,3)16-10(14)13-7-5-9(6-8-13)12-15-4;1-7(16)15(18-2)8-3-5-14(6-4-8)9(17)10(11,12)13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-3(5)7-4(2)6/h11H,6-9H2,1-5H3;9,12H,5-8H2,1-4H3;8H,3-6H2,1-2H3;4-7H2,1-3H3;1-2H3
• InChIKey: AAVDYLWPJRZGFK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 249.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.23
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 157056579) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CON(C(C)=O)C1CCN(C(=O)C(F)(F)F)CC1.CON(C(C)=O)C1CCN(C(=O)OC(C)(C)C)CC1.CONC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 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?

The InChIKey is AAVDYLWPJRZGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4.C11H22N2O3.C10H15F3N2O3.C10H17NO3.C4H6O3/c1-10(16)15(18-5)11-6-8-14(9-7-11)12(17)19-13(2,3)4;1-11(2,3)16-10(14)13-7-5-9(6-8-13)12-15-4;1-7(16)15(18-2)8-3-5-14(6-4-8)9(17)10(11,12)13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-3(5)7-4(2)6/h11H,6-9H2,1-5H3;9,12H,5-8H2,1-4H3;8H,3-6H2,1-2H3;4-7H2,1-3H3;1-2H3.

What are the key properties of 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?

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 has a molecular weight of 1072.23 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157056579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).