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

C13H14N2O4 — CID 99906282

IUPACbenzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
SMILESO=C1N[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C13H14N2O4/c16-12-14-10-6-15(7-11(10)19-12)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16)/t10-,11-/m1/s1
InChIKeyYXCFZGNKMTUIAC-GHMZBOCLSA-N
MW262.26 g/mol
LogP1.12
Rot. Bonds2

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

benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate (PubChem CID 99906282) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
PubChem CID99906282
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namebenzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
SMILESO=C1N[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C13H14N2O4/c16-12-14-10-6-15(7-11(10)19-12)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16)/t10-,11-/m1/s1
InChIKeyYXCFZGNKMTUIAC-GHMZBOCLSA-N
XLogP1.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
The IUPAC name of benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate (CID 99906282) is benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate.
What is the SMILES notation for benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
The canonical SMILES for benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate is O=C1N[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2O1.
What is the InChIKey of benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
The InChIKey is YXCFZGNKMTUIAC-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-12-14-10-6-15(7-11(10)19-12)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16)/t10-,11-/m1/s1.
What are the key properties of benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate is sourced from PubChem (CID 99906282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).