tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide

C42H83N5O7S2 — CID 157481506

IUPACtert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide
SMILESCC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(N[S@@](=O)C(C)(C)C)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(N[S@@](=O)C(C)(C)C)C1(C)CCNCC1
InChIInChI=1S/C17H34N2O3S.C13H23NO3.C12H26N2OS/c1-13(18-23(21)16(5,6)7)17(8)9-11-19(12-10-17)14(20)22-15(2,3)4;1-10(15)13(5)6-8-14(9-7-13)11(16)17-12(2,3)4;1-10(14-16(15)11(2,3)4)12(5)6-8-13-9-7-12/h13,18H,9-12H2,1-8H3;6-9H2,1-5H3;10,13-14H,6-9H2,1-5H3/t13?,23-;;10?,16-/m0.0/s1
InChIKeyBWFFZDORAJFWOO-MNYIRJGISA-N
MW834.29 g/mol
LogP7.89
Rot. Bonds7

About tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide

tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide (PubChem CID 157481506) has the molecular formula C42H83N5O7S2 and a molecular weight of 834.29 g/mol. Its IUPAC name is tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Nametert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide
PubChem CID157481506
Molecular FormulaC42H83N5O7S2
Molecular Weight834.29 g/mol
Exact Mass833.57
IUPAC Nametert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide
SMILESCC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(N[S@@](=O)C(C)(C)C)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(N[S@@](=O)C(C)(C)C)C1(C)CCNCC1
InChIInChI=1S/C17H34N2O3S.C13H23NO3.C12H26N2OS/c1-13(18-23(21)16(5,6)7)17(8)9-11-19(12-10-17)14(20)22-15(2,3)4;1-10(15)13(5)6-8-14(9-7-13)11(16)17-12(2,3)4;1-10(14-16(15)11(2,3)4)12(5)6-8-13-9-7-12/h13,18H,9-12H2,1-8H3;6-9H2,1-5H3;10,13-14H,6-9H2,1-5H3/t13?,23-;;10?,16-/m0.0/s1
InChIKeyBWFFZDORAJFWOO-MNYIRJGISA-N
XLogP7.89
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.29
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide with MolForge

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Related Compounds

tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride
CID 159762933
tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate
CID 154652687
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 121418713
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
tert-butyl 4-(2-aminoacetyl)-4-methylpiperidine-1-carboxylate
CID 115047873
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl 4-[1-(1-methylcyclopropyl)ethylamino]piperidine-1-carboxylate
CID 103729502
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate;(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride
CID 163922648
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide?
The IUPAC name of tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide (CID 157481506) is tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide.
What is the SMILES notation for tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide?
The canonical SMILES for tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide is CC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(N[S@@](=O)C(C)(C)C)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(N[S@@](=O)C(C)(C)C)C1(C)CCNCC1.
What is the InChIKey of tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide?
The InChIKey is BWFFZDORAJFWOO-MNYIRJGISA-N. The full InChI is InChI=1S/C17H34N2O3S.C13H23NO3.C12H26N2OS/c1-13(18-23(21)16(5,6)7)17(8)9-11-19(12-10-17)14(20)22-15(2,3)4;1-10(15)13(5)6-8-14(9-7-13)11(16)17-12(2,3)4;1-10(14-16(15)11(2,3)4)12(5)6-8-13-9-7-12/h13,18H,9-12H2,1-8H3;6-9H2,1-5H3;10,13-14H,6-9H2,1-5H3/t13?,23-;;10?,16-/m0.0/s1.
What are the key properties of tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide?
tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide has a molecular weight of 834.29 g/mol, XLogP of 7.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide is sourced from PubChem (CID 157481506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).