prop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate

C17H19NO4 — CID 53495102

IUPACprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate
SMILESC=CCOC(=O)C1(C)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H19NO4/c1-3-12-22-16(21)17(2)10-7-11-18(15(17)20)14(19)13-8-5-4-6-9-13/h3-6,8-9H,1,7,10-12H2,2H3
InChIKeyVAHPTCFZNGFFBB-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.18
Rot. Bonds4

About prop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate

prop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate (PubChem CID 53495102) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is prop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate
PubChem CID53495102
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate
SMILESC=CCOC(=O)C1(C)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H19NO4/c1-3-12-22-16(21)17(2)10-7-11-18(15(17)20)14(19)13-8-5-4-6-9-13/h3-6,8-9H,1,7,10-12H2,2H3
InChIKeyVAHPTCFZNGFFBB-UHFFFAOYSA-N
XLogP2.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.18
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-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate?
The IUPAC name of prop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate (CID 53495102) is prop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate is C=CCOC(=O)C1(C)CCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of prop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate?
The InChIKey is VAHPTCFZNGFFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-12-22-16(21)17(2)10-7-11-18(15(17)20)14(19)13-8-5-4-6-9-13/h3-6,8-9H,1,7,10-12H2,2H3.
What are the key properties of prop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate?
prop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.18, 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-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 53495102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).