8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate

C28H33FN4O4 — CID 71271633

IUPAC8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate
SMILESCc1c(C2CN3CCN(C(=O)OCc4ccccc4)CC3CN2C(=O)OC(C)(C)C)ccc(F)c1C#N
InChIInChI=1S/C28H33FN4O4/c1-19-22(10-11-24(29)23(19)14-30)25-17-31-12-13-32(26(34)36-18-20-8-6-5-7-9-20)15-21(31)16-33(25)27(35)37-28(2,3)4/h5-11,21,25H,12-13,15-18H2,1-4H3
InChIKeyKVBUUBBMAONBKY-UHFFFAOYSA-N
MW508.59 g/mol
LogP4.62
Rot. Bonds3

About 8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate

8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate (PubChem CID 71271633) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate
PubChem CID71271633
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate
SMILESCc1c(C2CN3CCN(C(=O)OCc4ccccc4)CC3CN2C(=O)OC(C)(C)C)ccc(F)c1C#N
InChIInChI=1S/C28H33FN4O4/c1-19-22(10-11-24(29)23(19)14-30)25-17-31-12-13-32(26(34)36-18-20-8-6-5-7-9-20)15-21(31)16-33(25)27(35)37-28(2,3)4/h5-11,21,25H,12-13,15-18H2,1-4H3
InChIKeyKVBUUBBMAONBKY-UHFFFAOYSA-N
XLogP4.62
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate with MolForge

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Related Compounds

8-O-benzyl 2-O-tert-butyl (3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate
CID 90344988
tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 130439328
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4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
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2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
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3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
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tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate?
The IUPAC name of 8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate (CID 71271633) is 8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate.
What is the SMILES notation for 8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate?
The canonical SMILES for 8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate is Cc1c(C2CN3CCN(C(=O)OCc4ccccc4)CC3CN2C(=O)OC(C)(C)C)ccc(F)c1C#N.
What is the InChIKey of 8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate?
The InChIKey is KVBUUBBMAONBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-19-22(10-11-24(29)23(19)14-30)25-17-31-12-13-32(26(34)36-18-20-8-6-5-7-9-20)15-21(31)16-33(25)27(35)37-28(2,3)4/h5-11,21,25H,12-13,15-18H2,1-4H3.
What are the key properties of 8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate?
8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate has a molecular weight of 508.59 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate is sourced from PubChem (CID 71271633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).