bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate

C41H58N2O4 — CID 54571692

IUPACbis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC1(C)CC(OC(=O)C2C(C(=O)OC3CC(C)(C)N(Cc4ccccc4)C(C)(C)C3)[C@H]3CC[C@@H]2C3)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C41H58N2O4/c1-38(2)22-32(23-39(3,4)42(38)26-28-15-11-9-12-16-28)46-36(44)34-30-19-20-31(21-30)35(34)37(45)47-33-24-40(5,6)43(41(7,8)25-33)27-29-17-13-10-14-18-29/h9-18,30-35H,19-27H2,1-8H3/t30-,31+,34?,35?
InChIKeyZXSWIFCTAVMGFN-OHISJQBDSA-N
MW642.93 g/mol
LogP8.18
Rot. Bonds8

About bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate

bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 54571692) has the molecular formula C41H58N2O4 and a molecular weight of 642.93 g/mol. Its IUPAC name is bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID54571692
Molecular FormulaC41H58N2O4
Molecular Weight642.93 g/mol
Exact Mass642.44
IUPAC Namebis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC1(C)CC(OC(=O)C2C(C(=O)OC3CC(C)(C)N(Cc4ccccc4)C(C)(C)C3)[C@H]3CC[C@@H]2C3)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C41H58N2O4/c1-38(2)22-32(23-39(3,4)42(38)26-28-15-11-9-12-16-28)46-36(44)34-30-19-20-31(21-30)35(34)37(45)47-33-24-40(5,6)43(41(7,8)25-33)27-29-17-13-10-14-18-29/h9-18,30-35H,19-27H2,1-8H3/t30-,31+,34?,35?
InChIKeyZXSWIFCTAVMGFN-OHISJQBDSA-N
XLogP8.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate
CID 163787388
1-benzyl-2,2,4,6,6-pentamethylpiperidine;methyl carbamate
CID 67933670
(E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
CID 87175148
(Z)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
CID 22496642
3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-1-ol
CID 135259547
1-benzyl-2,2,6,6-tetramethylpiperidine-4-carbaldehyde
CID 170430014
bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate
CID 20512163
(Z)-2-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioate
CID 22507419
1-benzyl-N-ethyl-2,2,6,6-tetramethylpiperidin-4-amine
CID 20501093
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonyloxy-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67852784
[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 57063329

Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 54571692) is bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate is CC1(C)CC(OC(=O)C2C(C(=O)OC3CC(C)(C)N(Cc4ccccc4)C(C)(C)C3)[C@H]3CC[C@@H]2C3)CC(C)(C)N1Cc1ccccc1.
What is the InChIKey of bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is ZXSWIFCTAVMGFN-OHISJQBDSA-N. The full InChI is InChI=1S/C41H58N2O4/c1-38(2)22-32(23-39(3,4)42(38)26-28-15-11-9-12-16-28)46-36(44)34-30-19-20-31(21-30)35(34)37(45)47-33-24-40(5,6)43(41(7,8)25-33)27-29-17-13-10-14-18-29/h9-18,30-35H,19-27H2,1-8H3/t30-,31+,34?,35?.
What are the key properties of bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate?
bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 642.93 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 54571692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).