tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate

C14H25N3O4S — CID 103398277

IUPACtert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCC2CCCS2(=O)=O)C1
InChIInChI=1S/C14H25N3O4S/c1-14(2,3)21-13(18)17-7-6-15-12(10-17)16-9-11-5-4-8-22(11,19)20/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyFKZCGJBMRHQPPZ-UHFFFAOYSA-N
MW331.44 g/mol
LogP0.80
Rot. Bonds2

About tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398277) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398277
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC Nametert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCC2CCCS2(=O)=O)C1
InChIInChI=1S/C14H25N3O4S/c1-14(2,3)21-13(18)17-7-6-15-12(10-17)16-9-11-5-4-8-22(11,19)20/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyFKZCGJBMRHQPPZ-UHFFFAOYSA-N
XLogP0.80
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[(2-methylcyclohexyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398067
tert-butyl 6-[(1-methylpiperidin-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398075
tert-butyl 6-(2-cyclopentyloxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398163
tert-butyl 6-(propan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397846
tert-butyl (2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azetidine-1-carboxylate
CID 122144658
tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398347
tert-butyl 6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398336
tert-butyl 6-[(4-methylcyclohexyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397895
tert-butyl 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398061
tert-butyl 6-(pent-4-en-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398353
tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398277) is tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN=C(NCC2CCCS2(=O)=O)C1.
What is the InChIKey of tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is FKZCGJBMRHQPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4S/c1-14(2,3)21-13(18)17-7-6-15-12(10-17)16-9-11-5-4-8-22(11,19)20/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).