tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate

C11H20N2O3 — CID 146081999

IUPACtert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H]2COC[C@@H]21
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-5-4-12-8-6-15-7-9(8)13/h8-9,12H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyCTZAPXNYWJHZHJ-BDAKNGLRSA-N
MW228.29 g/mol
LogP0.59
Rot. Bonds

About tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate

tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate (PubChem CID 146081999) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate
PubChem CID146081999
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H]2COC[C@@H]21
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-5-4-12-8-6-15-7-9(8)13/h8-9,12H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyCTZAPXNYWJHZHJ-BDAKNGLRSA-N
XLogP0.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate?
The IUPAC name of tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate (CID 146081999) is tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN[C@@H]2COC[C@@H]21.
What is the InChIKey of tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate?
The InChIKey is CTZAPXNYWJHZHJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-5-4-12-8-6-15-7-9(8)13/h8-9,12H,4-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate?
tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,7aS)-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine-4-carboxylate is sourced from PubChem (CID 146081999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).