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

C11H17NO4 — CID 106253720

IUPAC3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCOCCC(C)(O)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C11H17NO4/c1-11(15,3-4-16-2)6-12-9(13)7-5-8(7)10(12)14/h7-8,15H,3-6H2,1-2H3
InChIKeyOUDPULAKTXFWHR-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.22
Rot. Bonds5

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

3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 106253720) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID106253720
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCOCCC(C)(O)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C11H17NO4/c1-11(15,3-4-16-2)6-12-9(13)7-5-8(7)10(12)14/h7-8,15H,3-6H2,1-2H3
InChIKeyOUDPULAKTXFWHR-UHFFFAOYSA-N
XLogP-0.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylpyrrolidine-2,5-dione
CID 106253624
3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834936
1-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 106253733
1-(2-hydroxy-4-methoxy-2-methylbutyl)-3-(propan-2-ylamino)pyrrolidin-2-one
CID 106254215
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)propanoic acid
CID 64835701
2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 106146365
ethyl 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 64830819
methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate
CID 64837609
2-amino-5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanamide
CID 64829835
2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114514092
2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2975751
2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 89453005

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 106253720) is 3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is COCCC(C)(O)CN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is OUDPULAKTXFWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(15,3-4-16-2)6-12-9(13)7-5-8(7)10(12)14/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 227.26 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-methoxy-2-methylbutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 106253720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).