tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate

C11H17N3O5 — CID 118525644

IUPACtert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(O)C(=O)[C@@H]2C1
InChIInChI=1S/C11H17N3O5/c1-11(2,3)19-10(17)12-4-5-13-7(6-12)8(15)14(18)9(13)16/h7,18H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyNBMQYXZWTRXBOA-ZETCQYMHSA-N
MW271.27 g/mol
LogP0.26
Rot. Bonds

About tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 118525644) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID118525644
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Nametert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(O)C(=O)[C@@H]2C1
InChIInChI=1S/C11H17N3O5/c1-11(2,3)19-10(17)12-4-5-13-7(6-12)8(15)14(18)9(13)16/h7,18H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyNBMQYXZWTRXBOA-ZETCQYMHSA-N
XLogP0.26
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate
CID 138020374
tert-butyl 1,3-dioxo-2-[(1R,2S)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 67300259
tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 140565652
tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 129371606
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 71710925
tert-butyl 3-oxo-2-prop-2-ynyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 166779575
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
tert-butyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 58430292
tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 118525592
tert-butyl 5-oxo-1,2,4,4a,6,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
CID 54671245
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate (CID 118525644) is tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)N(O)C(=O)[C@@H]2C1.
What is the InChIKey of tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is NBMQYXZWTRXBOA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-11(2,3)19-10(17)12-4-5-13-7(6-12)8(15)14(18)9(13)16/h7,18H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 271.27 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 118525644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).