3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H19NO3 — CID 62525353

IUPAC3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1CCCC(CO)(N2C(=O)C3CC3C2=O)C1
InChIInChI=1S/C13H19NO3/c1-8-3-2-4-13(6-8,7-15)14-11(16)9-5-10(9)12(14)17/h8-10,15H,2-7H2,1H3
InChIKeyQMEXMWKNZRKNSL-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.93
Rot. Bonds2

About 3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 62525353) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID62525353
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1CCCC(CO)(N2C(=O)C3CC3C2=O)C1
InChIInChI=1S/C13H19NO3/c1-8-3-2-4-13(6-8,7-15)14-11(16)9-5-10(9)12(14)17/h8-10,15H,2-7H2,1H3
InChIKeyQMEXMWKNZRKNSL-UHFFFAOYSA-N
XLogP0.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 62525353) is 3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1CCCC(CO)(N2C(=O)C3CC3C2=O)C1.
What is the InChIKey of 3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is QMEXMWKNZRKNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-3-2-4-13(6-8,7-15)14-11(16)9-5-10(9)12(14)17/h8-10,15H,2-7H2,1H3.
What are the key properties of 3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 237.30 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 62525353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).