7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate

C46H76F3NO6 — CID 162557450

IUPAC7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate
SMILESCCC1(C)CC(=O)C(C)C(C)(CC)N1OCC(C)(C)[C@@](C)(CC(C)(C)C(C)(C)C(CC(C)(C)C(C)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OCC(F)(F)F
InChIInChI=1S/C46H76F3NO6/c1-19-43(16)27-35(51)32(4)45(18,20-2)50(43)55-29-41(12,13)44(17,37(53)54-30-46(47,48)49)28-40(10,11)42(14,15)34(36(52)56-38(5,6)7)26-39(8,9)31(3)33-24-22-21-23-25-33/h21-25,31-32,34H,19-20,26-30H2,1-18H3/t31?,32?,34?,43?,44-,45?/m0/s1
InChIKeyWZTPMVCSSOSFTL-KQDFJRKGSA-N
MW796.11 g/mol
LogP11.92
Rot. Bonds17

About 7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate

7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate (PubChem CID 162557450) has the molecular formula C46H76F3NO6 and a molecular weight of 796.11 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate
PubChem CID162557450
Molecular FormulaC46H76F3NO6
Molecular Weight796.11 g/mol
Exact Mass795.56
IUPAC Name7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate
SMILESCCC1(C)CC(=O)C(C)C(C)(CC)N1OCC(C)(C)[C@@](C)(CC(C)(C)C(C)(C)C(CC(C)(C)C(C)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OCC(F)(F)F
InChIInChI=1S/C46H76F3NO6/c1-19-43(16)27-35(51)32(4)45(18,20-2)50(43)55-29-41(12,13)44(17,37(53)54-30-46(47,48)49)28-40(10,11)42(14,15)34(36(52)56-38(5,6)7)26-39(8,9)31(3)33-24-22-21-23-25-33/h21-25,31-32,34H,19-20,26-30H2,1-18H3/t31?,32?,34?,43?,44-,45?/m0/s1
InChIKeyWZTPMVCSSOSFTL-KQDFJRKGSA-N
XLogP11.92
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.11
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate with MolForge

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Related Compounds

7-O-(2-ethylhexyl) 1-O-(2,2,2-trifluoroethyl) 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxypropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate
CID 143850347
1-O-dodecyl 7-O-(2-hydroxyethyl) 6-[2-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxypropan-2-yl]-2-(2,2-dimethyl-3-phenylbutyl)-3,3,4,4-tetramethylheptanedioate
CID 143820320
2-ethylhexyl 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxypropan-2-yl]-4,4-dimethyl-5-phenylhexanoate
CID 143820323
1-O-butyl 5-O-(3,3,4,4,4-pentafluorobutyl) 4-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-(2-phenylpropyl)pentanedioate;butyl prop-2-enoate;2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-one;3,3,4,4,4-pentafluorobutyl prop-2-enoate
CID 159885526
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
CID 59426568
3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate
CID 102488380
2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid
CID 141020106
1-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]-3,4-dimethylpyrrole-2,5-dione
CID 22992818
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate
CID 58150305
ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
CID 134969933
butyl 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-(4-hydroxybutoxy)ethyl]-4-phenylpentanoate;butyl 2-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-4-phenylpentanoate;4-ethenoxybutan-1-ol
CID 159097604

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate (CID 162557450) is 7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate is CCC1(C)CC(=O)C(C)C(C)(CC)N1OCC(C)(C)[C@@](C)(CC(C)(C)C(C)(C)C(CC(C)(C)C(C)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OCC(F)(F)F.
What is the InChIKey of 7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate?
The InChIKey is WZTPMVCSSOSFTL-KQDFJRKGSA-N. The full InChI is InChI=1S/C46H76F3NO6/c1-19-43(16)27-35(51)32(4)45(18,20-2)50(43)55-29-41(12,13)44(17,37(53)54-30-46(47,48)49)28-40(10,11)42(14,15)34(36(52)56-38(5,6)7)26-39(8,9)31(3)33-24-22-21-23-25-33/h21-25,31-32,34H,19-20,26-30H2,1-18H3/t31?,32?,34?,43?,44-,45?/m0/s1.
What are the key properties of 7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate?
7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate has a molecular weight of 796.11 g/mol, XLogP of 11.92, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate is sourced from PubChem (CID 162557450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).