tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate

C23H43N3O4 — CID 70894087

IUPACtert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/CC(=O)NC1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H43N3O4/c1-16(2)13-17(25-20(28)30-21(3,4)5)11-10-12-19(27)24-18-14-22(6,7)26(29)23(8,9)15-18/h10-11,16-18,29H,12-15H2,1-9H3,(H,24,27)(H,25,28)/b11-10+/t17-/m1/s1
InChIKeyRMCJGDMSSLVWTE-SXSDINLZSA-N
MW425.61 g/mol
LogP4.40
Rot. Bonds7

About tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate

tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 70894087) has the molecular formula C23H43N3O4 and a molecular weight of 425.61 g/mol. Its IUPAC name is tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
PubChem CID70894087
Molecular FormulaC23H43N3O4
Molecular Weight425.61 g/mol
Exact Mass425.33
IUPAC Nametert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/CC(=O)NC1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H43N3O4/c1-16(2)13-17(25-20(28)30-21(3,4)5)11-10-12-19(27)24-18-14-22(6,7)26(29)23(8,9)15-18/h10-11,16-18,29H,12-15H2,1-9H3,(H,24,27)(H,25,28)/b11-10+/t17-/m1/s1
InChIKeyRMCJGDMSSLVWTE-SXSDINLZSA-N
XLogP4.40
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate
CID 58345830
tert-butyl N-[(4R)-7,7-difluoro-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 123463610
tert-butyl N-[(4S)-7,7-difluoro-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 123272771
tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 91540229
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 58918923
tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate
CID 165080295
tert-butyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate
CID 90701493
7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 73453573
tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 71732264
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 155662135
tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 154944773
(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 15928568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate (CID 70894087) is tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/CC(=O)NC1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
The InChIKey is RMCJGDMSSLVWTE-SXSDINLZSA-N. The full InChI is InChI=1S/C23H43N3O4/c1-16(2)13-17(25-20(28)30-21(3,4)5)11-10-12-19(27)24-18-14-22(6,7)26(29)23(8,9)15-18/h10-11,16-18,29H,12-15H2,1-9H3,(H,24,27)(H,25,28)/b11-10+/t17-/m1/s1.
What are the key properties of tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate has a molecular weight of 425.61 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate is sourced from PubChem (CID 70894087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).