3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C14H15NO3 — CID 103552285

IUPAC3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1cccc(CO)c1
InChIInChI=1S/C14H15NO3/c16-8-9-2-1-3-12(6-9)15-13(17)10-4-5-11(7-10)14(15)18/h1-3,6,10-11,16H,4-5,7-8H2
InChIKeyZEWJIIJCFNJZLU-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.47
Rot. Bonds2

About 3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione

3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103552285) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103552285
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1cccc(CO)c1
InChIInChI=1S/C14H15NO3/c16-8-9-2-1-3-12(6-9)15-13(17)10-4-5-11(7-10)14(15)18/h1-3,6,10-11,16H,4-5,7-8H2
InChIKeyZEWJIIJCFNJZLU-UHFFFAOYSA-N
XLogP1.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(hydroxymethyl)phenyl]morpholine-3,5-dione
CID 61328558
3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552288
(E)-3-[3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
CID 103551548
2-[3-(hydroxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 102469897
(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 101481235
1-[3-(hydroxymethyl)phenyl]-3-methylpyrrole-2,5-dione
CID 61207713
2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide
CID 103551897
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one
CID 111824444
5-cyclopropyl-2-[3-(hydroxymethyl)phenyl]-1,2-oxazolidin-3-one
CID 105492616
(3-pyrrolidin-1-ylphenyl)methanol
CID 7162062
4-(hydroxymethyl)-1-[3-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168664094
2-[3-(hydroxymethyl)phenyl]-5-methylisoindole-1,3-dione
CID 61207714

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103552285) is 3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(C2)C(=O)N1c1cccc(CO)c1.
What is the InChIKey of 3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is ZEWJIIJCFNJZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-8-9-2-1-3-12(6-9)15-13(17)10-4-5-11(7-10)14(15)18/h1-3,6,10-11,16H,4-5,7-8H2.
What are the key properties of 3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 245.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103552285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).