prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate

C13H19NO3 — CID 67814802

IUPACprop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate
SMILESC=CCOC(=O)C1CC2CCCCC2C(=O)N1
InChIInChI=1S/C13H19NO3/c1-2-7-17-13(16)11-8-9-5-3-4-6-10(9)12(15)14-11/h2,9-11H,1,3-8H2,(H,14,15)
InChIKeyPYOKOCWCJAKEDR-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.41
Rot. Bonds3

About prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate

prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate (PubChem CID 67814802) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate
PubChem CID67814802
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameprop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate
SMILESC=CCOC(=O)C1CC2CCCCC2C(=O)N1
InChIInChI=1S/C13H19NO3/c1-2-7-17-13(16)11-8-9-5-3-4-6-10(9)12(15)14-11/h2,9-11H,1,3-8H2,(H,14,15)
InChIKeyPYOKOCWCJAKEDR-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
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 prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate?
The IUPAC name of prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate (CID 67814802) is prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate is C=CCOC(=O)C1CC2CCCCC2C(=O)N1.
What is the InChIKey of prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate?
The InChIKey is PYOKOCWCJAKEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-7-17-13(16)11-8-9-5-3-4-6-10(9)12(15)14-11/h2,9-11H,1,3-8H2,(H,14,15).
What are the key properties of prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate?
prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 67814802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).