3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol

C12H14N2O2 — CID 115065456

IUPAC3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol
SMILESOc1cccc(CC2=NC3CNCC3O2)c1
InChIInChI=1S/C12H14N2O2/c15-9-3-1-2-8(4-9)5-12-14-10-6-13-7-11(10)16-12/h1-4,10-11,13,15H,5-7H2
InChIKeyCUFRCAUBLRDAER-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.70
Rot. Bonds2

About 3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol

3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol (PubChem CID 115065456) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol.

Molecular Properties

Compound Name3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol
PubChem CID115065456
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol
SMILESOc1cccc(CC2=NC3CNCC3O2)c1
InChIInChI=1S/C12H14N2O2/c15-9-3-1-2-8(4-9)5-12-14-10-6-13-7-11(10)16-12/h1-4,10-11,13,15H,5-7H2
InChIKeyCUFRCAUBLRDAER-UHFFFAOYSA-N
XLogP0.70
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol?
The IUPAC name of 3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol (CID 115065456) is 3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol.
What is the SMILES notation for 3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol?
The canonical SMILES for 3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol is Oc1cccc(CC2=NC3CNCC3O2)c1.
What is the InChIKey of 3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol?
The InChIKey is CUFRCAUBLRDAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-9-3-1-2-8(4-9)5-12-14-10-6-13-7-11(10)16-12/h1-4,10-11,13,15H,5-7H2.
What are the key properties of 3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol?
3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol has a molecular weight of 218.26 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol is sourced from PubChem (CID 115065456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).