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

C13H19NO3 — CID 138965826

IUPACmethyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCCCC1=C[C@@H]2CC(=O)C[C@H]1N2C(=O)OC
InChIInChI=1S/C13H19NO3/c1-3-4-5-9-6-10-7-11(15)8-12(9)14(10)13(16)17-2/h6,10,12H,3-5,7-8H2,1-2H3/t10-,12-/m1/s1
InChIKeyZFGWWOYYTSUPHH-ZYHUDNBSSA-N
MW237.30 g/mol
LogP2.29
Rot. Bonds3

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

methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 138965826) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID138965826
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCCCC1=C[C@@H]2CC(=O)C[C@H]1N2C(=O)OC
InChIInChI=1S/C13H19NO3/c1-3-4-5-9-6-10-7-11(15)8-12(9)14(10)13(16)17-2/h6,10,12H,3-5,7-8H2,1-2H3/t10-,12-/m1/s1
InChIKeyZFGWWOYYTSUPHH-ZYHUDNBSSA-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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Related Compounds

methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 12074117
methyl 2-butyl-4-oxocyclopent-2-ene-1-carboxylate
CID 45098848
dimethyl (1S,4R)-3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate
CID 11086674
dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate
CID 85393824
tert-butyl 2-butyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 42645909
methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate
CID 54441543
ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
CID 99120663
methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 101436383
methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11013808
butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 155046958
1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one
CID 10845079
methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
CID 110803251

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 138965826) is methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CCCCC1=C[C@@H]2CC(=O)C[C@H]1N2C(=O)OC.
What is the InChIKey of methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is ZFGWWOYYTSUPHH-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-4-5-9-6-10-7-11(15)8-12(9)14(10)13(16)17-2/h6,10,12H,3-5,7-8H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl (1S,5R)-6-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 (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 138965826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).