(1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione

C8H9NO3 — CID 164670478

IUPAC(1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
SMILESCN1C(=O)[C@H]2C(CO)=C[C@H]2C1=O
InChIInChI=1S/C8H9NO3/c1-9-7(11)5-2-4(3-10)6(5)8(9)12/h2,5-6,10H,3H2,1H3/t5-,6+/m1/s1
InChIKeyNDKUOJAZTGMLTO-RITPCOANSA-N
MW167.16 g/mol
LogP-0.85
Rot. Bonds1

About (1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione

(1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione (PubChem CID 164670478) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is (1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione.

Molecular Properties

Compound Name(1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
PubChem CID164670478
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name(1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
SMILESCN1C(=O)[C@H]2C(CO)=C[C@H]2C1=O
InChIInChI=1S/C8H9NO3/c1-9-7(11)5-2-4(3-10)6(5)8(9)12/h2,5-6,10H,3H2,1H3/t5-,6+/m1/s1
InChIKeyNDKUOJAZTGMLTO-RITPCOANSA-N
XLogP-0.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione with MolForge

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Related Compounds

(1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
CID 93497495
(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134858456
2-Methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 59962360
(3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 10035547
6-(Hydroxymethyl)-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
CID 15448565
2-Ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 130150818
(4R,5S)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 131020222

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
The IUPAC name of (1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione (CID 164670478) is (1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione.
What is the SMILES notation for (1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
The canonical SMILES for (1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione is CN1C(=O)[C@H]2C(CO)=C[C@H]2C1=O.
What is the InChIKey of (1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
The InChIKey is NDKUOJAZTGMLTO-RITPCOANSA-N. The full InChI is InChI=1S/C8H9NO3/c1-9-7(11)5-2-4(3-10)6(5)8(9)12/h2,5-6,10H,3H2,1H3/t5-,6+/m1/s1.
What are the key properties of (1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
(1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione has a molecular weight of 167.16 g/mol, XLogP of -0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione is sourced from PubChem (CID 164670478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).