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

C12H19NO4 — CID 10421812

IUPACtert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate
SMILESCOC1O[C@H]2C=CC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-10(14)13-8-6-5-7-9(8)16-11(13)15-4/h5,7-9,11H,6H2,1-4H3/t8-,9+,11?/m1/s1
InChIKeyLYCOFUDGOMOKMT-VFXVZZSQSA-N
MW241.29 g/mol
LogP1.88
Rot. Bonds1

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

tert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate (PubChem CID 10421812) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate
PubChem CID10421812
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate
SMILESCOC1O[C@H]2C=CC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-10(14)13-8-6-5-7-9(8)16-11(13)15-4/h5,7-9,11H,6H2,1-4H3/t8-,9+,11?/m1/s1
InChIKeyLYCOFUDGOMOKMT-VFXVZZSQSA-N
XLogP1.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate (CID 10421812) is tert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate is COC1O[C@H]2C=CC[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate?
The InChIKey is LYCOFUDGOMOKMT-VFXVZZSQSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-10(14)13-8-6-5-7-9(8)16-11(13)15-4/h5,7-9,11H,6H2,1-4H3/t8-,9+,11?/m1/s1.
What are the key properties of tert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate?
tert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 10421812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).