4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate

C29H38N2O6 — CID 90775875

IUPAC4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C29H38N2O6/c1-28(2,3)37-27(33)31-16-15-30(26(32)35-20-21-10-7-6-8-11-21)19-23(31)14-17-34-24-13-9-12-22-18-29(4,5)36-25(22)24/h6-13,23H,14-20H2,1-5H3/t23-/m1/s1
InChIKeyLZKZUYSHBKBOLX-HSZRJFAPSA-N
MW510.63 g/mol
LogP5.43
Rot. Bonds6

About 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate (PubChem CID 90775875) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate
PubChem CID90775875
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C29H38N2O6/c1-28(2,3)37-27(33)31-16-15-30(26(32)35-20-21-10-7-6-8-11-21)19-23(31)14-17-34-24-13-9-12-22-18-29(4,5)36-25(22)24/h6-13,23H,14-20H2,1-5H3/t23-/m1/s1
InChIKeyLZKZUYSHBKBOLX-HSZRJFAPSA-N
XLogP5.43
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70972533
4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate
CID 91075027
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate
CID 90906425
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(5-ethoxycarbonyl-2-methyl-1,3-thiazol-4-yl)oxy]ethyl]piperazine-1,4-dicarboxylate
CID 91492108
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3-ethoxycarbonyl-2-methylpyrrol-1-yl)ethyl]piperazine-1,4-dicarboxylate
CID 68988156
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]piperazine-1,4-dicarboxylate
CID 91129317
4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 155767233
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate (CID 90775875) is 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate?
The InChIKey is LZKZUYSHBKBOLX-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-28(2,3)37-27(33)31-16-15-30(26(32)35-20-21-10-7-6-8-11-21)19-23(31)14-17-34-24-13-9-12-22-18-29(4,5)36-25(22)24/h6-13,23H,14-20H2,1-5H3/t23-/m1/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate has a molecular weight of 510.63 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 90775875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).