6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate

C14H24N2O5 — CID 155943880

IUPAC6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N1
InChIInChI=1S/C14H24N2O5/c1-5-19-12(17)10-8-20-11-7-16(6-9(11)15-10)13(18)21-14(2,3)4/h9-11,15H,5-8H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyOSUXWAOEEBRENI-DCAQKATOSA-N
MW300.36 g/mol
LogP0.53
Rot. Bonds2

About 6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate

6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate (PubChem CID 155943880) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate
PubChem CID155943880
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N1
InChIInChI=1S/C14H24N2O5/c1-5-19-12(17)10-8-20-11-7-16(6-9(11)15-10)13(18)21-14(2,3)4/h9-11,15H,5-8H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyOSUXWAOEEBRENI-DCAQKATOSA-N
XLogP0.53
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate (CID 155943880) is 6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate is CCOC(=O)[C@@H]1CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N1.
What is the InChIKey of 6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate?
The InChIKey is OSUXWAOEEBRENI-DCAQKATOSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-5-19-12(17)10-8-20-11-7-16(6-9(11)15-10)13(18)21-14(2,3)4/h9-11,15H,5-8H2,1-4H3/t9-,10-,11-/m0/s1.
What are the key properties of 6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate has a molecular weight of 300.36 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-ethyl (3S,4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-3,6-dicarboxylate is sourced from PubChem (CID 155943880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).