[(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate

C13H19NO5 — CID 58610453

IUPAC[(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H](C(C)C)C12C(=O)OC1[C@@H](C)C(=O)N2C
InChIInChI=1S/C13H19NO5/c1-6(2)9(18-8(4)15)13-10(19-12(13)17)7(3)11(16)14(13)5/h6-7,9-10H,1-5H3/t7-,9+,10?,13?/m1/s1
InChIKeySVGGZRCWSMKNFB-SUEJUAHQSA-N
MW269.30 g/mol
LogP0.35
Rot. Bonds3

About [(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate

[(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate (PubChem CID 58610453) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is [(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate
PubChem CID58610453
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name[(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H](C(C)C)C12C(=O)OC1[C@@H](C)C(=O)N2C
InChIInChI=1S/C13H19NO5/c1-6(2)9(18-8(4)15)13-10(19-12(13)17)7(3)11(16)14(13)5/h6-7,9-10H,1-5H3/t7-,9+,10?,13?/m1/s1
InChIKeySVGGZRCWSMKNFB-SUEJUAHQSA-N
XLogP0.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate with MolForge

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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
(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,4R,5S)-2,4-dimethyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59075000
(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 [(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate?
The IUPAC name of [(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) is [(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate?
The canonical SMILES for [(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate is CC(=O)O[C@@H](C(C)C)C12C(=O)OC1[C@@H](C)C(=O)N2C.
What is the InChIKey of [(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate?
The InChIKey is SVGGZRCWSMKNFB-SUEJUAHQSA-N. The full InChI is InChI=1S/C13H19NO5/c1-6(2)9(18-8(4)15)13-10(19-12(13)17)7(3)11(16)14(13)5/h6-7,9-10H,1-5H3/t7-,9+,10?,13?/m1/s1.
What are the key properties of [(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate?
[(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate has a molecular weight of 269.30 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 58610453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).