ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate

C19H23NO4 — CID 12706471

IUPACethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate
SMILESC=CCN1CCC2(CC1)OC(=O)c1ccccc1C2C(=O)OCC
InChIInChI=1S/C19H23NO4/c1-3-11-20-12-9-19(10-13-20)16(18(22)23-4-2)14-7-5-6-8-15(14)17(21)24-19/h3,5-8,16H,1,4,9-13H2,2H3
InChIKeyQVPFEQHXHWXBIX-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.52
Rot. Bonds4

About ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate

ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate (PubChem CID 12706471) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate
PubChem CID12706471
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate
SMILESC=CCN1CCC2(CC1)OC(=O)c1ccccc1C2C(=O)OCC
InChIInChI=1S/C19H23NO4/c1-3-11-20-12-9-19(10-13-20)16(18(22)23-4-2)14-7-5-6-8-15(14)17(21)24-19/h3,5-8,16H,1,4,9-13H2,2H3
InChIKeyQVPFEQHXHWXBIX-UHFFFAOYSA-N
XLogP2.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate?
The IUPAC name of ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate (CID 12706471) is ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate.
What is the SMILES notation for ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate?
The canonical SMILES for ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate is C=CCN1CCC2(CC1)OC(=O)c1ccccc1C2C(=O)OCC.
What is the InChIKey of ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate?
The InChIKey is QVPFEQHXHWXBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-11-20-12-9-19(10-13-20)16(18(22)23-4-2)14-7-5-6-8-15(14)17(21)24-19/h3,5-8,16H,1,4,9-13H2,2H3.
What are the key properties of ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate?
ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate is sourced from PubChem (CID 12706471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).