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

C15H28N4O2 — CID 97056179

IUPACtert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)CNC1=NC[C@H]2CN(C(=O)OC(C)(C)C)CCN12
InChIInChI=1S/C15H28N4O2/c1-11(2)8-16-13-17-9-12-10-18(6-7-19(12)13)14(20)21-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,16,17)/t12-/m0/s1
InChIKeyPRWAIMOLLQITDO-LBPRGKRZSA-N
MW296.42 g/mol
LogP1.52
Rot. Bonds2

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

tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 97056179) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID97056179
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Nametert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)CNC1=NC[C@H]2CN(C(=O)OC(C)(C)C)CCN12
InChIInChI=1S/C15H28N4O2/c1-11(2)8-16-13-17-9-12-10-18(6-7-19(12)13)14(20)21-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,16,17)/t12-/m0/s1
InChIKeyPRWAIMOLLQITDO-LBPRGKRZSA-N
XLogP1.52
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 97056179) is tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(C)CNC1=NC[C@H]2CN(C(=O)OC(C)(C)C)CCN12.
What is the InChIKey of tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is PRWAIMOLLQITDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-11(2)8-16-13-17-9-12-10-18(6-7-19(12)13)14(20)21-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,16,17)/t12-/m0/s1.
What are the key properties of tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 296.42 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 97056179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).