tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane

C28H53FN4O6 — CID 158323578

IUPACtert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane
SMILESCC(=O)N(C)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(=O)NC1(C)CCN(C(=O)OC(C)(C)C)CC1.[2H]CF
InChIInChI=1S/C14H26N2O3.C13H24N2O3.CH3F/c1-11(17)15(6)14(5)7-9-16(10-8-14)12(18)19-13(2,3)4;1-10(16)14-13(5)6-8-15(9-7-13)11(17)18-12(2,3)4;1-2/h7-10H2,1-6H3;6-9H2,1-5H3,(H,14,16);1H3/i;;1D
InChIKeyGPDGPTSZPXSZLY-PRQZKWGPSA-N
MW561.76 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane

tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane (PubChem CID 158323578) has the molecular formula C28H53FN4O6 and a molecular weight of 561.76 g/mol. Its IUPAC name is tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane.

Molecular Properties

Compound Nametert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane
PubChem CID158323578
Molecular FormulaC28H53FN4O6
Molecular Weight561.76 g/mol
Exact Mass561.40
IUPAC Nametert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane
SMILESCC(=O)N(C)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(=O)NC1(C)CCN(C(=O)OC(C)(C)C)CC1.[2H]CF
InChIInChI=1S/C14H26N2O3.C13H24N2O3.CH3F/c1-11(17)15(6)14(5)7-9-16(10-8-14)12(18)19-13(2,3)4;1-10(16)14-13(5)6-8-15(9-7-13)11(17)18-12(2,3)4;1-2/h7-10H2,1-6H3;6-9H2,1-5H3,(H,14,16);1H3/i;;1D
InChIKeyGPDGPTSZPXSZLY-PRQZKWGPSA-N
XLogP4.75
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.76
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-(4-cyclopropylpiperazin-1-yl)-4-((2,2,2-trifluoroacetamido)methyl)piperidine-1-carboxylate
CID 57989615
Tert-butyl 4-(4-methylpiperazin-1-yl)-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 89812113
Tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 121418622
tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 157130990
tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate;methane;2,2,2-trifluoro-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride
CID 157829600
tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 158445212
tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[4-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl]acetamide;hydrochloride
CID 159828934
Acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 160706088
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-amino-4-methylpiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 161303825
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-methyl-4-(methylamino)piperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 162239297
tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 165136898
tert-butyl N-[1-[(4-fluoropiperidin-4-yl)methyl]-4-methylpiperidin-4-yl]carbamate
CID 170952309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane?
The IUPAC name of tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane (CID 158323578) is tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane.
What is the SMILES notation for tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane?
The canonical SMILES for tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane is CC(=O)N(C)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(=O)NC1(C)CCN(C(=O)OC(C)(C)C)CC1.[2H]CF.
What is the InChIKey of tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane?
The InChIKey is GPDGPTSZPXSZLY-PRQZKWGPSA-N. The full InChI is InChI=1S/C14H26N2O3.C13H24N2O3.CH3F/c1-11(17)15(6)14(5)7-9-16(10-8-14)12(18)19-13(2,3)4;1-10(16)14-13(5)6-8-15(9-7-13)11(17)18-12(2,3)4;1-2/h7-10H2,1-6H3;6-9H2,1-5H3,(H,14,16);1H3/i;;1D.
What are the key properties of tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane?
tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane has a molecular weight of 561.76 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane is sourced from PubChem (CID 158323578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).