methyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C14H19NO4 — CID 3154649

IUPACmethyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCC(C)N1CC23C=CC(O2)C(C(=O)OC)C3C1=O
InChIInChI=1S/C14H19NO4/c1-4-8(2)15-7-14-6-5-9(19-14)10(13(17)18-3)11(14)12(15)16/h5-6,8-11H,4,7H2,1-3H3
InChIKeyKFBGPCSVPAMFAN-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.74
Rot. Bonds3

About methyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

methyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 3154649) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID3154649
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCC(C)N1CC23C=CC(O2)C(C(=O)OC)C3C1=O
InChIInChI=1S/C14H19NO4/c1-4-8(2)15-7-14-6-5-9(19-14)10(13(17)18-3)11(14)12(15)16/h5-6,8-11H,4,7H2,1-3H3
InChIKeyKFBGPCSVPAMFAN-UHFFFAOYSA-N
XLogP0.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.74
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 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of methyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 3154649) is methyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for methyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for methyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCC(C)N1CC23C=CC(O2)C(C(=O)OC)C3C1=O.
What is the InChIKey of methyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is KFBGPCSVPAMFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-8(2)15-7-14-6-5-9(19-14)10(13(17)18-3)11(14)12(15)16/h5-6,8-11H,4,7H2,1-3H3.
What are the key properties of methyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
methyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butan-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 3154649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).