3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one

C12H13NO3 — CID 84786565

IUPAC3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESO=C1C2CC(CN1Cc1ccc(O)cc1)O2
InChIInChI=1S/C12H13NO3/c14-9-3-1-8(2-4-9)6-13-7-10-5-11(16-10)12(13)15/h1-4,10-11,14H,5-7H2
InChIKeyCCVYHXXFTFAOAO-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.89
Rot. Bonds2

About 3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one

3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 84786565) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID84786565
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESO=C1C2CC(CN1Cc1ccc(O)cc1)O2
InChIInChI=1S/C12H13NO3/c14-9-3-1-8(2-4-9)6-13-7-10-5-11(16-10)12(13)15/h1-4,10-11,14H,5-7H2
InChIKeyCCVYHXXFTFAOAO-UHFFFAOYSA-N
XLogP0.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (CID 84786565) is 3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is O=C1C2CC(CN1Cc1ccc(O)cc1)O2.
What is the InChIKey of 3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is CCVYHXXFTFAOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-9-3-1-8(2-4-9)6-13-7-10-5-11(16-10)12(13)15/h1-4,10-11,14H,5-7H2.
What are the key properties of 3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 219.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84786565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).