tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

C13H22F2N4O2 — CID 75495058

IUPACtert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(NCC(F)F)=NCC2C1
InChIInChI=1S/C13H22F2N4O2/c1-13(2,3)21-12(20)18-4-5-19-9(8-18)6-16-11(19)17-7-10(14)15/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyJWZZXARQLIGSLI-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.13
Rot. Bonds2

About tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 75495058) has the molecular formula C13H22F2N4O2 and a molecular weight of 304.34 g/mol. Its IUPAC name is tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID75495058
Molecular FormulaC13H22F2N4O2
Molecular Weight304.34 g/mol
Exact Mass304.17
IUPAC Nametert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(NCC(F)F)=NCC2C1
InChIInChI=1S/C13H22F2N4O2/c1-13(2,3)21-12(20)18-4-5-19-9(8-18)6-16-11(19)17-7-10(14)15/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyJWZZXARQLIGSLI-UHFFFAOYSA-N
XLogP1.13
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-amino-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75512886
tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97056179
Tert-butyl 3-methylimino-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 136248774
tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069667
tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069688
tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 167070975
tert-butyl (3S)-3-[[N-(1-fluoroethyl)-N,N'-dimethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 169877148
tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 176963675
tert-butyl 3-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
tert-butyl 3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75469216
tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75514079
tert-butyl (8aR)-3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324733

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 75495058) is tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCN2C(NCC(F)F)=NCC2C1.
What is the InChIKey of tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is JWZZXARQLIGSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N4O2/c1-13(2,3)21-12(20)18-4-5-19-9(8-18)6-16-11(19)17-7-10(14)15/h9-10H,4-8H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 75495058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).