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

C29H35N3O6 — CID 90344988

IUPAC8-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
SMILESCc1c([C@@H]2CN3CCN(C(=O)OCc4ccccc4)C[C@H]3CN2C(=O)OC(C)(C)C)ccc2c1COC2=O
InChIInChI=1S/C29H35N3O6/c1-19-22(10-11-23-24(19)18-36-26(23)33)25-16-30-12-13-31(27(34)37-17-20-8-6-5-7-9-20)14-21(30)15-32(25)28(35)38-29(2,3)4/h5-11,21,25H,12-18H2,1-4H3/t21-,25-/m0/s1
InChIKeyVDMGBMLZVKSPBZ-OFVILXPXSA-N
MW521.61 g/mol
LogP4.28
Rot. Bonds3

About 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

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 (PubChem CID 90344988) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID90344988
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Name8-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
SMILESCc1c([C@@H]2CN3CCN(C(=O)OCc4ccccc4)C[C@H]3CN2C(=O)OC(C)(C)C)ccc2c1COC2=O
InChIInChI=1S/C29H35N3O6/c1-19-22(10-11-23-24(19)18-36-26(23)33)25-16-30-12-13-31(27(34)37-17-20-8-6-5-7-9-20)14-21(30)15-32(25)28(35)38-29(2,3)4/h5-11,21,25H,12-18H2,1-4H3/t21-,25-/m0/s1
InChIKeyVDMGBMLZVKSPBZ-OFVILXPXSA-N
XLogP4.28
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl (3S)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71271892
tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate
CID 130439284
tert-butyl 3-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 144537834
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
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
CID 102341805
tert-butyl (2S)-2,6-dimethyl-4-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]piperazine-1-carboxylate
CID 175593373
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
CID 10568792
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c([C@@H]2CN3CCN(C(=O)OCc4ccccc4)C[C@H]3CN2C(=O)OC(C)(C)C)ccc2c1COC2=O.
What is the InChIKey of 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?
The InChIKey is VDMGBMLZVKSPBZ-OFVILXPXSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-19-22(10-11-23-24(19)18-36-26(23)33)25-16-30-12-13-31(27(34)37-17-20-8-6-5-7-9-20)14-21(30)15-32(25)28(35)38-29(2,3)4/h5-11,21,25H,12-18H2,1-4H3/t21-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 521.61 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90344988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).