4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate

C26H31N3O5S — CID 91075027

IUPAC4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOc1ccnc2ccsc12
InChIInChI=1S/C26H31N3O5S/c1-26(2,3)34-25(31)29-14-13-28(24(30)33-18-19-7-5-4-6-8-19)17-20(29)10-15-32-22-9-12-27-21-11-16-35-23(21)22/h4-9,11-12,16,20H,10,13-15,17-18H2,1-3H3/t20-/m1/s1
InChIKeyBXCLWAGXLNLFOW-HXUWFJFHSA-N
MW497.62 g/mol
LogP5.32
Rot. Bonds6

About 4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate (PubChem CID 91075027) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate
PubChem CID91075027
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOc1ccnc2ccsc12
InChIInChI=1S/C26H31N3O5S/c1-26(2,3)34-25(31)29-14-13-28(24(30)33-18-19-7-5-4-6-8-19)17-20(29)10-15-32-22-9-12-27-21-11-16-35-23(21)22/h4-9,11-12,16,20H,10,13-15,17-18H2,1-3H3/t20-/m1/s1
InChIKeyBXCLWAGXLNLFOW-HXUWFJFHSA-N
XLogP5.32
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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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-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate
CID 90775875
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-[(5-ethoxycarbonyl-2-methyl-1,3-thiazol-4-yl)oxy]ethyl]piperazine-1,4-dicarboxylate
CID 91492108
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate
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4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
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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 (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate
CID 129463343
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 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate (CID 91075027) is 4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOc1ccnc2ccsc12.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate?
The InChIKey is BXCLWAGXLNLFOW-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-26(2,3)34-25(31)29-14-13-28(24(30)33-18-19-7-5-4-6-8-19)17-20(29)10-15-32-22-9-12-27-21-11-16-35-23(21)22/h4-9,11-12,16,20H,10,13-15,17-18H2,1-3H3/t20-/m1/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate has a molecular weight of 497.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 91075027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).