tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

C20H33N3O6 — CID 156782310

IUPACtert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCCOC(=O)C(C)(C)CN1C(=O)N2CCN(C(=O)OC(C)(C)C)CC2(CC)C1=O
InChIInChI=1S/C20H33N3O6/c1-8-20-13-21(17(27)29-18(3,4)5)10-11-23(20)16(26)22(14(20)24)12-19(6,7)15(25)28-9-2/h8-13H2,1-7H3
InChIKeyCFRMDHCDOVONCZ-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 156782310) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID156782310
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Nametert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCCOC(=O)C(C)(C)CN1C(=O)N2CCN(C(=O)OC(C)(C)C)CC2(CC)C1=O
InChIInChI=1S/C20H33N3O6/c1-8-20-13-21(17(27)29-18(3,4)5)10-11-23(20)16(26)22(14(20)24)12-19(6,7)15(25)28-9-2/h8-13H2,1-7H3
InChIKeyCFRMDHCDOVONCZ-UHFFFAOYSA-N
XLogP2.24
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid
CID 175144168
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
CID 129380086
tert-butyl (3aR,7aR)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 167108356
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156
tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 123733622
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-3-imino-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154953875
1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
CID 124585757
7-O-tert-butyl 1-O-ethyl 3-oxo-2,7-diazaspiro[4.4]nonane-1,7-dicarboxylate
CID 178200149
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 156782310) is tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is CCOC(=O)C(C)(C)CN1C(=O)N2CCN(C(=O)OC(C)(C)C)CC2(CC)C1=O.
What is the InChIKey of tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is CFRMDHCDOVONCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-8-20-13-21(17(27)29-18(3,4)5)10-11-23(20)16(26)22(14(20)24)12-19(6,7)15(25)28-9-2/h8-13H2,1-7H3.
What are the key properties of tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 156782310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).