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

C23H41F2N3O4 — CID 123463610

IUPACtert-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
SMILESCC(C)C[C@H](C=CC(F)(F)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H41F2N3O4/c1-15(2)12-16(27-19(30)32-20(3,4)5)10-11-23(24,25)18(29)26-17-13-21(6,7)28(31)22(8,9)14-17/h10-11,15-17,31H,12-14H2,1-9H3,(H,26,29)(H,27,30)/t16-/m0/s1
InChIKeyWJAZXSQDRAXRBS-INIZCTEOSA-N
MW461.59 g/mol
LogP4.64
Rot. Bonds7

About 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

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 (PubChem CID 123463610) has the molecular formula C23H41F2N3O4 and a molecular weight of 461.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123463610
Molecular FormulaC23H41F2N3O4
Molecular Weight461.59 g/mol
Exact Mass461.31
IUPAC Nametert-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
SMILESCC(C)C[C@H](C=CC(F)(F)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H41F2N3O4/c1-15(2)12-16(27-19(30)32-20(3,4)5)10-11-23(24,25)18(29)26-17-13-21(6,7)28(31)22(8,9)14-17/h10-11,15-17,31H,12-14H2,1-9H3,(H,26,29)(H,27,30)/t16-/m0/s1
InChIKeyWJAZXSQDRAXRBS-INIZCTEOSA-N
XLogP4.64
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.64
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-[(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-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 70894087
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)-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-[(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
tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate
CID 164848968
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-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
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-[(4R)-7,7-difluoro-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-[(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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](C=CC(F)(F)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WJAZXSQDRAXRBS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H41F2N3O4/c1-15(2)12-16(27-19(30)32-20(3,4)5)10-11-23(24,25)18(29)26-17-13-21(6,7)28(31)22(8,9)14-17/h10-11,15-17,31H,12-14H2,1-9H3,(H,26,29)(H,27,30)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 461.59 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123463610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).