methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate

C13H17NO4 — CID 11528936

IUPACmethyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESC=CCC[C@H]1C(=O)O[C@@H]2C[C@H]1C=CN2C(=O)OC
InChIInChI=1S/C13H17NO4/c1-3-4-5-10-9-6-7-14(13(16)17-2)11(8-9)18-12(10)15/h3,6-7,9-11H,1,4-5,8H2,2H3/t9-,10-,11-/m1/s1
InChIKeyYQSMAFRWCBUUNT-GMTAPVOTSA-N
MW251.28 g/mol
LogP2.05
Rot. Bonds3

About methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate

methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (PubChem CID 11528936) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
PubChem CID11528936
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESC=CCC[C@H]1C(=O)O[C@@H]2C[C@H]1C=CN2C(=O)OC
InChIInChI=1S/C13H17NO4/c1-3-4-5-10-9-6-7-14(13(16)17-2)11(8-9)18-12(10)15/h3,6-7,9-11H,1,4-5,8H2,2H3/t9-,10-,11-/m1/s1
InChIKeyYQSMAFRWCBUUNT-GMTAPVOTSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The IUPAC name of methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (CID 11528936) is methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The canonical SMILES for methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is C=CCC[C@H]1C(=O)O[C@@H]2C[C@H]1C=CN2C(=O)OC.
What is the InChIKey of methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The InChIKey is YQSMAFRWCBUUNT-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-4-5-10-9-6-7-14(13(16)17-2)11(8-9)18-12(10)15/h3,6-7,9-11H,1,4-5,8H2,2H3/t9-,10-,11-/m1/s1.
What are the key properties of methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5S)-4-but-3-enyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is sourced from PubChem (CID 11528936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).