3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C9H13NO3 — CID 64834936

IUPAC3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(C)(O)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C9H13NO3/c1-9(2,13)4-10-7(11)5-3-6(5)8(10)12/h5-6,13H,3-4H2,1-2H3
InChIKeyVIRMLEQOZSJLBO-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.24
Rot. Bonds2

About 3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64834936) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64834936
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(C)(O)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C9H13NO3/c1-9(2,13)4-10-7(11)5-3-6(5)8(10)12/h5-6,13H,3-4H2,1-2H3
InChIKeyVIRMLEQOZSJLBO-UHFFFAOYSA-N
XLogP-0.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.24
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

3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 106253720
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)propanoic acid
CID 64835701
2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114514092
ethyl 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 64830819
3-(2-hydroxy-2-methylpropyl)-1-methylimidazolidine-2,4-dione
CID 83817541
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 113294587
2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 106146365
(3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 106246353
2-amino-5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanamide
CID 64829835
5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpentanoic acid
CID 82683818
2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid
CID 115430006

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64834936) is 3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is CC(C)(O)CN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is VIRMLEQOZSJLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-9(2,13)4-10-7(11)5-3-6(5)8(10)12/h5-6,13H,3-4H2,1-2H3.
What are the key properties of 3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 183.21 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64834936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).