1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate

C18H26N2O6 — CID 139091104

IUPAC1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate
SMILESCOC(=O)C1=CN(Cc2ccccc2)[C@H](O)CN1C(=O)OC(C)(C)C.O
InChIInChI=1S/C18H24N2O5.H2O/c1-18(2,3)25-17(23)20-12-15(21)19(11-14(20)16(22)24-4)10-13-8-6-5-7-9-13;/h5-9,11,15,21H,10,12H2,1-4H3;1H2/t15-;/m1./s1
InChIKeyDLGBKQZNRJLSKP-XFULWGLBSA-N
MW366.41 g/mol
LogP1.25
Rot. Bonds3

About 1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate

1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate (PubChem CID 139091104) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate
PubChem CID139091104
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate
SMILESCOC(=O)C1=CN(Cc2ccccc2)[C@H](O)CN1C(=O)OC(C)(C)C.O
InChIInChI=1S/C18H24N2O5.H2O/c1-18(2,3)25-17(23)20-12-15(21)19(11-14(20)16(22)24-4)10-13-8-6-5-7-9-13;/h5-9,11,15,21H,10,12H2,1-4H3;1H2/t15-;/m1./s1
InChIKeyDLGBKQZNRJLSKP-XFULWGLBSA-N
XLogP1.25
TPSA110.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate (CID 139091104) is 1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate is COC(=O)C1=CN(Cc2ccccc2)[C@H](O)CN1C(=O)OC(C)(C)C.O.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate?
The InChIKey is DLGBKQZNRJLSKP-XFULWGLBSA-N. The full InChI is InChI=1S/C18H24N2O5.H2O/c1-18(2,3)25-17(23)20-12-15(21)19(11-14(20)16(22)24-4)10-13-8-6-5-7-9-13;/h5-9,11,15,21H,10,12H2,1-4H3;1H2/t15-;/m1./s1.
What are the key properties of 1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate?
1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate has a molecular weight of 366.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate is sourced from PubChem (CID 139091104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).