benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate

C17H20N2O5 — CID 87265445

IUPACbenzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate
SMILESC[C@H]1C(=O)N2C(CN1C(=O)OCc1ccccc1)OCC[C@H]2C=O
InChIInChI=1S/C17H20N2O5/c1-12-16(21)19-14(10-20)7-8-23-15(19)9-18(12)17(22)24-11-13-5-3-2-4-6-13/h2-6,10,12,14-15H,7-9,11H2,1H3/t12-,14-,15?/m0/s1
InChIKeyKQGAAVCCLZKFOT-XRJCJLGXSA-N
MW332.36 g/mol
LogP1.17
Rot. Bonds3

About benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate

benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate (PubChem CID 87265445) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate
PubChem CID87265445
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namebenzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate
SMILESC[C@H]1C(=O)N2C(CN1C(=O)OCc1ccccc1)OCC[C@H]2C=O
InChIInChI=1S/C17H20N2O5/c1-12-16(21)19-14(10-20)7-8-23-15(19)9-18(12)17(22)24-11-13-5-3-2-4-6-13/h2-6,10,12,14-15H,7-9,11H2,1H3/t12-,14-,15?/m0/s1
InChIKeyKQGAAVCCLZKFOT-XRJCJLGXSA-N
XLogP1.17
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate with MolForge

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Related Compounds

benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
CID 67092903
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 2,6-dimethyl-1,3-oxazinane-3-carboxylate
CID 156517654
benzyl (2S,4R)-4-hydroxy-2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 167189286
benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
CID 155821015
benzyl (2R)-2-methyl-3-oxopiperazine-1-carboxylate
CID 72699156

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate?
The IUPAC name of benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate (CID 87265445) is benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate.
What is the SMILES notation for benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate?
The canonical SMILES for benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate is C[C@H]1C(=O)N2C(CN1C(=O)OCc1ccccc1)OCC[C@H]2C=O.
What is the InChIKey of benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate?
The InChIKey is KQGAAVCCLZKFOT-XRJCJLGXSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-12-16(21)19-14(10-20)7-8-23-15(19)9-18(12)17(22)24-11-13-5-3-2-4-6-13/h2-6,10,12,14-15H,7-9,11H2,1H3/t12-,14-,15?/m0/s1.
What are the key properties of benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate?
benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate is sourced from PubChem (CID 87265445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).