prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate

C17H18FNO4 — CID 53495090

IUPACprop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
SMILESC=CCOC(=O)C1(C)CCCN(C(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H18FNO4/c1-3-11-23-16(22)17(2)9-4-10-19(15(17)21)14(20)12-5-7-13(18)8-6-12/h3,5-8H,1,4,9-11H2,2H3
InChIKeyVZMMYMCRYFOGNA-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.32
Rot. Bonds4

About prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate

prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate (PubChem CID 53495090) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
PubChem CID53495090
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Nameprop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
SMILESC=CCOC(=O)C1(C)CCCN(C(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H18FNO4/c1-3-11-23-16(22)17(2)9-4-10-19(15(17)21)14(20)12-5-7-13(18)8-6-12/h3,5-8H,1,4,9-11H2,2H3
InChIKeyVZMMYMCRYFOGNA-UHFFFAOYSA-N
XLogP2.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate?
The IUPAC name of prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate (CID 53495090) is prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate is C=CCOC(=O)C1(C)CCCN(C(=O)c2ccc(F)cc2)C1=O.
What is the InChIKey of prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate?
The InChIKey is VZMMYMCRYFOGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-3-11-23-16(22)17(2)9-4-10-19(15(17)21)14(20)12-5-7-13(18)8-6-12/h3,5-8H,1,4,9-11H2,2H3.
What are the key properties of prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate?
prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 53495090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).