tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate

C16H21N3O4 — CID 68971835

IUPACtert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
SMILESCOc1ccc(C2=NO[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)cn1
InChIInChI=1S/C16H21N3O4/c1-16(2,3)22-15(20)19-8-11-12(9-19)23-18-14(11)10-5-6-13(21-4)17-7-10/h5-7,11-12H,8-9H2,1-4H3/t11-,12+/m1/s1
InChIKeyRSOFBTDDMVIVNX-NEPJUHHUSA-N
MW319.36 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate

tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate (PubChem CID 68971835) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
PubChem CID68971835
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nametert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
SMILESCOc1ccc(C2=NO[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)cn1
InChIInChI=1S/C16H21N3O4/c1-16(2,3)22-15(20)19-8-11-12(9-19)23-18-14(11)10-5-6-13(21-4)17-7-10/h5-7,11-12H,8-9H2,1-4H3/t11-,12+/m1/s1
InChIKeyRSOFBTDDMVIVNX-NEPJUHHUSA-N
XLogP2.06
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate (CID 68971835) is tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate is COc1ccc(C2=NO[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)cn1.
What is the InChIKey of tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
The InChIKey is RSOFBTDDMVIVNX-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2,3)22-15(20)19-8-11-12(9-19)23-18-14(11)10-5-6-13(21-4)17-7-10/h5-7,11-12H,8-9H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate is sourced from PubChem (CID 68971835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).