(1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C11H17NO3 — CID 59075000

IUPAC(1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)C[C@]12C(=O)O[C@H]1[C@@H](C)C(=O)N2C
InChIInChI=1S/C11H17NO3/c1-6(2)5-11-8(15-10(11)14)7(3)9(13)12(11)4/h6-8H,5H2,1-4H3/t7-,8+,11-/m1/s1
InChIKeyWUXUPZQHLUMFSW-VHSKPIJISA-N
MW211.26 g/mol
LogP0.80
Rot. Bonds2

About (1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 59075000) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID59075000
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)C[C@]12C(=O)O[C@H]1[C@@H](C)C(=O)N2C
InChIInChI=1S/C11H17NO3/c1-6(2)5-11-8(15-10(11)14)7(3)9(13)12(11)4/h6-8H,5H2,1-4H3/t7-,8+,11-/m1/s1
InChIKeyWUXUPZQHLUMFSW-VHSKPIJISA-N
XLogP0.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5S)-4-methyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 10584077
(2S,3R,4S)-1'-deoxy-omuralide
CID 133618837
4-Methyl-1-(3-methylbutan-2-yl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 20748953
(5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58610446
(4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58610448
[(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate
CID 58610452
[(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate
CID 58610453
(4R,5S)-4-methyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58610456
[(1S)-1-[(1R,4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate
CID 58610458
(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59110717
actinium;(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59110720
(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59110721

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 59075000) is (1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)C[C@]12C(=O)O[C@H]1[C@@H](C)C(=O)N2C.
What is the InChIKey of (1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is WUXUPZQHLUMFSW-VHSKPIJISA-N. The full InChI is InChI=1S/C11H17NO3/c1-6(2)5-11-8(15-10(11)14)7(3)9(13)12(11)4/h6-8H,5H2,1-4H3/t7-,8+,11-/m1/s1.
What are the key properties of (1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 211.26 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 59075000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).