tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate

C11H18N2O3 — CID 71086617

IUPACtert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C2OCCN[C@@H]2C1
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8/h7-8,12H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyOFRMCRICPFZMIP-MRVPVSSYSA-N
MW226.28 g/mol
LogP1.07
Rot. Bonds

About tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate

tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate (PubChem CID 71086617) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
PubChem CID71086617
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C2OCCN[C@@H]2C1
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8/h7-8,12H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyOFRMCRICPFZMIP-MRVPVSSYSA-N
XLogP1.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate (CID 71086617) is tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate is CC(C)(C)OC(=O)N1C=C2OCCN[C@@H]2C1.
What is the InChIKey of tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is OFRMCRICPFZMIP-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8/h7-8,12H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR)-3,4,4a,5-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 71086617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).