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

C18H32N4O4 — CID 154953875

IUPACtert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-3-imino-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILES[H]/N=C1\N(CC(C)(C)C(=O)OCC)CC2CN(C(=O)OC(C)(C)C)CCN12
InChIInChI=1S/C18H32N4O4/c1-7-25-14(23)18(5,6)12-21-11-13-10-20(8-9-22(13)15(21)19)16(24)26-17(2,3)4/h13,19H,7-12H2,1-6H3/b19-15+
InChIKeyRKEYFCOOSDSWAP-XDJHFCHBSA-N
MW368.48 g/mol
LogP1.75
Rot. Bonds4

About 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

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 (PubChem CID 154953875) has the molecular formula C18H32N4O4 and a molecular weight of 368.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-3-imino-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID154953875
Molecular FormulaC18H32N4O4
Molecular Weight368.48 g/mol
Exact Mass368.24
IUPAC Nametert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-3-imino-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILES[H]/N=C1\N(CC(C)(C)C(=O)OCC)CC2CN(C(=O)OC(C)(C)C)CCN12
InChIInChI=1S/C18H32N4O4/c1-7-25-14(23)18(5,6)12-21-11-13-10-20(8-9-22(13)15(21)19)16(24)26-17(2,3)4/h13,19H,7-12H2,1-6H3/b19-15+
InChIKeyRKEYFCOOSDSWAP-XDJHFCHBSA-N
XLogP1.75
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
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 3-oxo-2-prop-2-ynyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 166779575
tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154953778
1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 162342041
tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 175358515
tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231
tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 155089782
tert-butyl 7-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 74893751
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
tert-butyl 2-[4-[4-(3-ethoxy-3-oxopropyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 166779655
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 171074856

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1\N(CC(C)(C)C(=O)OCC)CC2CN(C(=O)OC(C)(C)C)CCN12.
What is the InChIKey of 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?
The InChIKey is RKEYFCOOSDSWAP-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H32N4O4/c1-7-25-14(23)18(5,6)12-21-11-13-10-20(8-9-22(13)15(21)19)16(24)26-17(2,3)4/h13,19H,7-12H2,1-6H3/b19-15+.
What are the key properties of 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?
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 has a molecular weight of 368.48 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154953875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).