(1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C10H15NO2 — CID 54403464

IUPAC(1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCC(C)N1C(=O)[C@@H]2C(C)[C@@H]2C1=O
InChIInChI=1S/C10H15NO2/c1-4-5(2)11-9(12)7-6(3)8(7)10(11)13/h5-8H,4H2,1-3H3/t5?,6?,7-,8+
InChIKeyVPBBKRISDSXQHG-HYNHDVCUSA-N
MW181.23 g/mol
LogP1.04
Rot. Bonds2

About (1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

(1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 54403464) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID54403464
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCC(C)N1C(=O)[C@@H]2C(C)[C@@H]2C1=O
InChIInChI=1S/C10H15NO2/c1-4-5(2)11-9(12)7-6(3)8(7)10(11)13/h5-8H,4H2,1-3H3/t5?,6?,7-,8+
InChIKeyVPBBKRISDSXQHG-HYNHDVCUSA-N
XLogP1.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 54403464) is (1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CCC(C)N1C(=O)[C@@H]2C(C)[C@@H]2C1=O.
What is the InChIKey of (1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is VPBBKRISDSXQHG-HYNHDVCUSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-5(2)11-9(12)7-6(3)8(7)10(11)13/h5-8H,4H2,1-3H3/t5?,6?,7-,8+.
What are the key properties of (1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 181.23 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 54403464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).