3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one

C12H14N2O2 — CID 84786054

IUPAC3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one
SMILESO=C1C2CC(CN1Cc1ccc(O)cc1)N2
InChIInChI=1S/C12H14N2O2/c15-10-3-1-8(2-4-10)6-14-7-9-5-11(13-9)12(14)16/h1-4,9,11,13,15H,5-7H2
InChIKeyUPWNAFRSQTTXMV-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.46
Rot. Bonds2

About 3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one

3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one (PubChem CID 84786054) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one
PubChem CID84786054
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one
SMILESO=C1C2CC(CN1Cc1ccc(O)cc1)N2
InChIInChI=1S/C12H14N2O2/c15-10-3-1-8(2-4-10)6-14-7-9-5-11(13-9)12(14)16/h1-4,9,11,13,15H,5-7H2
InChIKeyUPWNAFRSQTTXMV-UHFFFAOYSA-N
XLogP0.46
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one (CID 84786054) is 3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one is O=C1C2CC(CN1Cc1ccc(O)cc1)N2.
What is the InChIKey of 3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one?
The InChIKey is UPWNAFRSQTTXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-10-3-1-8(2-4-10)6-14-7-9-5-11(13-9)12(14)16/h1-4,9,11,13,15H,5-7H2.
What are the key properties of 3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one?
3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one has a molecular weight of 218.26 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84786054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).