methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C13H19NO3 — CID 138965645

IUPACmethyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCCC[C@]12C=C[C@H](CC(=O)C1)N2C(=O)OC
InChIInChI=1S/C13H19NO3/c1-3-4-6-13-7-5-10(8-11(15)9-13)14(13)12(16)17-2/h5,7,10H,3-4,6,8-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyMUMHMJYFMFAPKV-MFKMUULPSA-N
MW237.30 g/mol
LogP2.29
Rot. Bonds3

About methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 138965645) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID138965645
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCCC[C@]12C=C[C@H](CC(=O)C1)N2C(=O)OC
InChIInChI=1S/C13H19NO3/c1-3-4-6-13-7-5-10(8-11(15)9-13)14(13)12(16)17-2/h5,7,10H,3-4,6,8-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyMUMHMJYFMFAPKV-MFKMUULPSA-N
XLogP2.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 138965645) is methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CCCC[C@]12C=C[C@H](CC(=O)C1)N2C(=O)OC.
What is the InChIKey of methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is MUMHMJYFMFAPKV-MFKMUULPSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-4-6-13-7-5-10(8-11(15)9-13)14(13)12(16)17-2/h5,7,10H,3-4,6,8-9H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 138965645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).