6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one

C13H15NO3 — CID 115009739

IUPAC6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCOc1cccc(N2CC3C(CO)C3C2=O)c1
InChIInChI=1S/C13H15NO3/c1-17-9-4-2-3-8(5-9)14-6-10-11(7-15)12(10)13(14)16/h2-5,10-12,15H,6-7H2,1H3
InChIKeyNFUGVQMCHFKDLU-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.90
Rot. Bonds3

About 6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one

6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 115009739) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID115009739
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCOc1cccc(N2CC3C(CO)C3C2=O)c1
InChIInChI=1S/C13H15NO3/c1-17-9-4-2-3-8(5-9)14-6-10-11(7-15)12(10)13(14)16/h2-5,10-12,15H,6-7H2,1H3
InChIKeyNFUGVQMCHFKDLU-UHFFFAOYSA-N
XLogP0.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 115009677
1-(3-methoxyphenyl)-4-methylpyrrolidin-2-one
CID 169218000
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115009765
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one
CID 58957147
1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 66831918
2-(3-hydroxypropyl)-4-(3-methoxyphenyl)morpholin-3-one
CID 117008495
2-[3-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]acetic acid
CID 115003677
(5R)-5-(aminomethyl)-3-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 42281783
(4-formylphenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056884
1-(3-methoxyphenyl)pyrrolidine-2-thione
CID 14089758

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 115009739) is 6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one is COc1cccc(N2CC3C(CO)C3C2=O)c1.
What is the InChIKey of 6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is NFUGVQMCHFKDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-17-9-4-2-3-8(5-9)14-6-10-11(7-15)12(10)13(14)16/h2-5,10-12,15H,6-7H2,1H3.
What are the key properties of 6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 233.27 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 115009739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).