tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate

C20H29N4O3+ — CID 171095089

IUPACtert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate
SMILESC/C=C(N)\C(C#N)=C1\OCC2=[N+](CCN(C(=O)OC(C)(C)C)C2)\C1=C/CC
InChIInChI=1S/C20H29N4O3/c1-6-8-17-18(15(11-21)16(22)7-2)26-13-14-12-23(9-10-24(14)17)19(25)27-20(3,4)5/h7-8H,6,9-10,12-13,22H2,1-5H3/q+1/b16-7+,17-8-,18-15+
InChIKeyIMUSGBLCYHKSAO-RZBNDDITSA-N
MW373.48 g/mol
LogP2.65
Rot. Bonds2

About tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate

tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate (PubChem CID 171095089) has the molecular formula C20H29N4O3+ and a molecular weight of 373.48 g/mol. Its IUPAC name is tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate
PubChem CID171095089
Molecular FormulaC20H29N4O3+
Molecular Weight373.48 g/mol
Exact Mass373.22
IUPAC Nametert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate
SMILESC/C=C(N)\C(C#N)=C1\OCC2=[N+](CCN(C(=O)OC(C)(C)C)C2)\C1=C/CC
InChIInChI=1S/C20H29N4O3/c1-6-8-17-18(15(11-21)16(22)7-2)26-13-14-12-23(9-10-24(14)17)19(25)27-20(3,4)5/h7-8H,6,9-10,12-13,22H2,1-5H3/q+1/b16-7+,17-8-,18-15+
InChIKeyIMUSGBLCYHKSAO-RZBNDDITSA-N
XLogP2.65
TPSA91.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate?
The IUPAC name of tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate (CID 171095089) is tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate.
What is the SMILES notation for tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate?
The canonical SMILES for tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate is C/C=C(N)\C(C#N)=C1\OCC2=[N+](CCN(C(=O)OC(C)(C)C)C2)\C1=C/CC.
What is the InChIKey of tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate?
The InChIKey is IMUSGBLCYHKSAO-RZBNDDITSA-N. The full InChI is InChI=1S/C20H29N4O3/c1-6-8-17-18(15(11-21)16(22)7-2)26-13-14-12-23(9-10-24(14)17)19(25)27-20(3,4)5/h7-8H,6,9-10,12-13,22H2,1-5H3/q+1/b16-7+,17-8-,18-15+.
What are the key properties of tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate?
tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate has a molecular weight of 373.48 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate is sourced from PubChem (CID 171095089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).