tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate

C19H22ClN3O4 — CID 140565652

IUPACtert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(/C=C/c3ccc(Cl)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C19H22ClN3O4/c1-19(2,3)27-18(26)21-10-11-22-15(12-21)16(24)23(17(22)25)9-8-13-4-6-14(20)7-5-13/h4-9,15H,10-12H2,1-3H3/b9-8+/t15-/m0/s1
InChIKeyUNFHGMKSIJSUTQ-HVHJFMEUSA-N
MW391.86 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 140565652) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID140565652
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Nametert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(/C=C/c3ccc(Cl)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C19H22ClN3O4/c1-19(2,3)27-18(26)21-10-11-22-15(12-21)16(24)23(17(22)25)9-8-13-4-6-14(20)7-5-13/h4-9,15H,10-12H2,1-3H3/b9-8+/t15-/m0/s1
InChIKeyUNFHGMKSIJSUTQ-HVHJFMEUSA-N
XLogP3.19
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 118525644
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-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
CID 68934467
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 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
CID 110312073
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
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 (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate
CID 68689443
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane
CID 158736085
tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of 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) is tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)N(/C=C/c3ccc(Cl)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is UNFHGMKSIJSUTQ-HVHJFMEUSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-19(2,3)27-18(26)21-10-11-22-15(12-21)16(24)23(17(22)25)9-8-13-4-6-14(20)7-5-13/h4-9,15H,10-12H2,1-3H3/b9-8+/t15-/m0/s1.
What are the key properties of tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 140565652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).