tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate

C15H22N2O4 — CID 170260862

IUPACtert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESC=CC[C@]12CCCN1C(=O)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C15H22N2O4/c1-5-7-15-8-6-9-17(15)11(18)10-16(12(15)19)13(20)21-14(2,3)4/h5H,1,6-10H2,2-4H3/t15-/m1/s1
InChIKeyGVZBWYMGBRDIOV-OAHLLOKOSA-N
MW294.35 g/mol
LogP1.70
Rot. Bonds2

About tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 170260862) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID170260862
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nametert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESC=CC[C@]12CCCN1C(=O)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C15H22N2O4/c1-5-7-15-8-6-9-17(15)11(18)10-16(12(15)19)13(20)21-14(2,3)4/h5H,1,6-10H2,2-4H3/t15-/m1/s1
InChIKeyGVZBWYMGBRDIOV-OAHLLOKOSA-N
XLogP1.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate (CID 170260862) is tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate is C=CC[C@]12CCCN1C(=O)CN(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is GVZBWYMGBRDIOV-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-7-15-8-6-9-17(15)11(18)10-16(12(15)19)13(20)21-14(2,3)4/h5H,1,6-10H2,2-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 170260862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).