methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate

C12H17NO3 — CID 79629772

IUPACmethyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate
SMILESCOC(=O)C(C)(C)CN1C(=O)C2C=CC1C2
InChIInChI=1S/C12H17NO3/c1-12(2,11(15)16-3)7-13-9-5-4-8(6-9)10(13)14/h4-5,8-9H,6-7H2,1-3H3
InChIKeyVKQLOFULBFIBJA-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.97
Rot. Bonds3

About methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate

methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate (PubChem CID 79629772) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate
PubChem CID79629772
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate
SMILESCOC(=O)C(C)(C)CN1C(=O)C2C=CC1C2
InChIInChI=1S/C12H17NO3/c1-12(2,11(15)16-3)7-13-9-5-4-8(6-9)10(13)14/h4-5,8-9H,6-7H2,1-3H3
InChIKeyVKQLOFULBFIBJA-UHFFFAOYSA-N
XLogP0.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.97
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 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate (CID 79629772) is methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate is COC(=O)C(C)(C)CN1C(=O)C2C=CC1C2.
What is the InChIKey of methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate?
The InChIKey is VKQLOFULBFIBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,11(15)16-3)7-13-9-5-4-8(6-9)10(13)14/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate?
methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate has a molecular weight of 223.27 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate is sourced from PubChem (CID 79629772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).