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

C12H17NO5 — CID 58610452

IUPAC[(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate
SMILESCC(=O)O[C@@H](C(C)C)[C@@]12NC(=O)[C@H](C)[C@@H]1OC2=O
InChIInChI=1S/C12H17NO5/c1-5(2)8(17-7(4)14)12-9(18-11(12)16)6(3)10(15)13-12/h5-6,8-9H,1-4H3,(H,13,15)/t6-,8+,9+,12-/m1/s1
InChIKeyHSTIIDPXFXCOMG-NNXMZFEESA-N
MW255.27 g/mol
LogP0.00
Rot. Bonds3

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

[(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate (PubChem CID 58610452) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is [(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate.

Molecular Properties

Compound Name[(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate
PubChem CID58610452
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name[(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate
SMILESCC(=O)O[C@@H](C(C)C)[C@@]12NC(=O)[C@H](C)[C@@H]1OC2=O
InChIInChI=1S/C12H17NO5/c1-5(2)8(17-7(4)14)12-9(18-11(12)16)6(3)10(15)13-12/h5-6,8-9H,1-4H3,(H,13,15)/t6-,8+,9+,12-/m1/s1
InChIKeyHSTIIDPXFXCOMG-NNXMZFEESA-N
XLogP0.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate?
The IUPAC name of [(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) is [(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate.
What is the SMILES notation for [(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate?
The canonical SMILES for [(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate is CC(=O)O[C@@H](C(C)C)[C@@]12NC(=O)[C@H](C)[C@@H]1OC2=O.
What is the InChIKey of [(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate?
The InChIKey is HSTIIDPXFXCOMG-NNXMZFEESA-N. The full InChI is InChI=1S/C12H17NO5/c1-5(2)8(17-7(4)14)12-9(18-11(12)16)6(3)10(15)13-12/h5-6,8-9H,1-4H3,(H,13,15)/t6-,8+,9+,12-/m1/s1.
What are the key properties of [(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate?
[(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate has a molecular weight of 255.27 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methyl-1-[(1R,4R,5S)-4-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]propyl] acetate is sourced from PubChem (CID 58610452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).