3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate

C12H21NO4 — CID 175205982

IUPAC3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate
SMILESCC(=O)C1NC1=O.CCC[C@H](C)CC(=O)OC
InChIInChI=1S/C8H16O2.C4H5NO2/c1-4-5-7(2)6-8(9)10-3;1-2(6)3-4(7)5-3/h7H,4-6H2,1-3H3;3H,1H3,(H,5,7)/t7-;/m0./s1
InChIKeyFOSJYFRTRMCKLV-FJXQXJEOSA-N
MW243.30 g/mol
LogP1.06
Rot. Bonds5

About 3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate

3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate (PubChem CID 175205982) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate.

Molecular Properties

Compound Name3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate
PubChem CID175205982
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate
SMILESCC(=O)C1NC1=O.CCC[C@H](C)CC(=O)OC
InChIInChI=1S/C8H16O2.C4H5NO2/c1-4-5-7(2)6-8(9)10-3;1-2(6)3-4(7)5-3/h7H,4-6H2,1-3H3;3H,1H3,(H,5,7)/t7-;/m0./s1
InChIKeyFOSJYFRTRMCKLV-FJXQXJEOSA-N
XLogP1.06
TPSA82.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate?
The IUPAC name of 3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate (CID 175205982) is 3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate.
What is the SMILES notation for 3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate?
The canonical SMILES for 3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate is CC(=O)C1NC1=O.CCC[C@H](C)CC(=O)OC.
What is the InChIKey of 3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate?
The InChIKey is FOSJYFRTRMCKLV-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H16O2.C4H5NO2/c1-4-5-7(2)6-8(9)10-3;1-2(6)3-4(7)5-3/h7H,4-6H2,1-3H3;3H,1H3,(H,5,7)/t7-;/m0./s1.
What are the key properties of 3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate?
3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate has a molecular weight of 243.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate is sourced from PubChem (CID 175205982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).