tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate

C10H16N2O4 — CID 67312106

IUPACtert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2NC(=O)O[C@@H]2C1
InChIInChI=1S/C10H16N2O4/c1-10(2,3)16-9(14)12-4-6-7(5-12)15-8(13)11-6/h6-7H,4-5H2,1-3H3,(H,11,13)/t6-,7+/m0/s1
InChIKeyXZAVZXYVYKZUTE-NKWVEPMBSA-N
MW228.25 g/mol
LogP0.71
Rot. Bonds

About tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate

tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate (PubChem CID 67312106) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
PubChem CID67312106
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Nametert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2NC(=O)O[C@@H]2C1
InChIInChI=1S/C10H16N2O4/c1-10(2,3)16-9(14)12-4-6-7(5-12)15-8(13)11-6/h6-7H,4-5H2,1-3H3,(H,11,13)/t6-,7+/m0/s1
InChIKeyXZAVZXYVYKZUTE-NKWVEPMBSA-N
XLogP0.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate (CID 67312106) is tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2NC(=O)O[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
The InChIKey is XZAVZXYVYKZUTE-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-10(2,3)16-9(14)12-4-6-7(5-12)15-8(13)11-6/h6-7H,4-5H2,1-3H3,(H,11,13)/t6-,7+/m0/s1.
What are the key properties of tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate is sourced from PubChem (CID 67312106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).