tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate

C12H19NO7 — CID 12047353

IUPACtert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@@H]2CC(=O)O[C@@H]2[C@H]1[C@H](O)CO
InChIInChI=1S/C12H19NO7/c1-12(2,3)19-11(17)13-9(6(15)5-14)10-7(20-13)4-8(16)18-10/h6-7,9-10,14-15H,4-5H2,1-3H3/t6-,7-,9-,10+/m1/s1
InChIKeyZJBOXHJMRQUYRL-ZXZZCXTASA-N
MW289.28 g/mol
LogP-0.43
Rot. Bonds2

About tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate

tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate (PubChem CID 12047353) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate
PubChem CID12047353
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Nametert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@@H]2CC(=O)O[C@@H]2[C@H]1[C@H](O)CO
InChIInChI=1S/C12H19NO7/c1-12(2,3)19-11(17)13-9(6(15)5-14)10-7(20-13)4-8(16)18-10/h6-7,9-10,14-15H,4-5H2,1-3H3/t6-,7-,9-,10+/m1/s1
InChIKeyZJBOXHJMRQUYRL-ZXZZCXTASA-N
XLogP-0.43
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate?
The IUPAC name of tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate (CID 12047353) is tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate?
The canonical SMILES for tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate is CC(C)(C)OC(=O)N1O[C@@H]2CC(=O)O[C@@H]2[C@H]1[C@H](O)CO.
What is the InChIKey of tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate?
The InChIKey is ZJBOXHJMRQUYRL-ZXZZCXTASA-N. The full InChI is InChI=1S/C12H19NO7/c1-12(2,3)19-11(17)13-9(6(15)5-14)10-7(20-13)4-8(16)18-10/h6-7,9-10,14-15H,4-5H2,1-3H3/t6-,7-,9-,10+/m1/s1.
What are the key properties of tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate?
tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate has a molecular weight of 289.28 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3aR,6aR)-3-[(1S)-1,2-dihydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate is sourced from PubChem (CID 12047353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).