tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate

C15H28N2O3 — CID 66804367

IUPACtert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
SMILESCC(C)[C@@]1(C)OCN2CCN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C15H28N2O3/c1-11(2)15(6)12-9-16(7-8-17(12)10-19-15)13(18)20-14(3,4)5/h11-12H,7-10H2,1-6H3/t12-,15-/m1/s1
InChIKeyMILRFOKDMCKYGC-IUODEOHRSA-N
MW284.40 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate

tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate (PubChem CID 66804367) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
PubChem CID66804367
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
SMILESCC(C)[C@@]1(C)OCN2CCN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C15H28N2O3/c1-11(2)15(6)12-9-16(7-8-17(12)10-19-15)13(18)20-14(3,4)5/h11-12H,7-10H2,1-6H3/t12-,15-/m1/s1
InChIKeyMILRFOKDMCKYGC-IUODEOHRSA-N
XLogP2.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate (CID 66804367) is tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate is CC(C)[C@@]1(C)OCN2CCN(C(=O)OC(C)(C)C)C[C@@H]21.
What is the InChIKey of tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
The InChIKey is MILRFOKDMCKYGC-IUODEOHRSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-11(2)15(6)12-9-16(7-8-17(12)10-19-15)13(18)20-14(3,4)5/h11-12H,7-10H2,1-6H3/t12-,15-/m1/s1.
What are the key properties of tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,8aR)-1-methyl-1-propan-2-yl-5,6,8,8a-tetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate is sourced from PubChem (CID 66804367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).