benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate

C18H23N3O4 — CID 126460691

IUPACbenzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)[C@H]1NC(=O)[C@H]2CN(C(=O)OCc3ccccc3)CCN2C1=O
InChIInChI=1S/C18H23N3O4/c1-12(2)15-17(23)21-9-8-20(10-14(21)16(22)19-15)18(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,22)/t14-,15-/m1/s1
InChIKeyFMWVYADQCSVZPL-HUUCEWRRSA-N
MW345.40 g/mol
LogP0.99
Rot. Bonds3

About benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate

benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 126460691) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID126460691
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namebenzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)[C@H]1NC(=O)[C@H]2CN(C(=O)OCc3ccccc3)CCN2C1=O
InChIInChI=1S/C18H23N3O4/c1-12(2)15-17(23)21-9-8-20(10-14(21)16(22)19-15)18(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,22)/t14-,15-/m1/s1
InChIKeyFMWVYADQCSVZPL-HUUCEWRRSA-N
XLogP0.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547
benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56858955
2-(cyclohexanecarbonyl)-7-(1-phenylmethoxyethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 73134623
(7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860681
(7R,9aR)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460899
benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 11246753
benzyl (3R)-3-propan-2-ylpiperazine-1-carboxylate
CID 45072623
benzyl 3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 83855176
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
(4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56852261

Frequently Asked Questions

What is the IUPAC name of benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (CID 126460691) is benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is CC(C)[C@H]1NC(=O)[C@H]2CN(C(=O)OCc3ccccc3)CCN2C1=O.
What is the InChIKey of benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is FMWVYADQCSVZPL-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(2)15-17(23)21-9-8-20(10-14(21)16(22)19-15)18(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,22)/t14-,15-/m1/s1.
What are the key properties of benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 126460691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).