prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate

C17H19NO5 — CID 121263067

IUPACprop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate
SMILESC=CCOC(=O)C1(C)OC(C)(C)N(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H19NO5/c1-5-11-22-15(21)17(4)14(20)18(16(2,3)23-17)13(19)12-9-7-6-8-10-12/h5-10H,1,11H2,2-4H3
InChIKeyPETPKQQDZYHNOK-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.91
Rot. Bonds4

About prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate

prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate (PubChem CID 121263067) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate
PubChem CID121263067
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameprop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate
SMILESC=CCOC(=O)C1(C)OC(C)(C)N(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H19NO5/c1-5-11-22-15(21)17(4)14(20)18(16(2,3)23-17)13(19)12-9-7-6-8-10-12/h5-10H,1,11H2,2-4H3
InChIKeyPETPKQQDZYHNOK-UHFFFAOYSA-N
XLogP1.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate?
The IUPAC name of prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate (CID 121263067) is prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate is C=CCOC(=O)C1(C)OC(C)(C)N(C(=O)c2ccccc2)C1=O.
What is the InChIKey of prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate?
The InChIKey is PETPKQQDZYHNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-5-11-22-15(21)17(4)14(20)18(16(2,3)23-17)13(19)12-9-7-6-8-10-12/h5-10H,1,11H2,2-4H3.
What are the key properties of prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate?
prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 121263067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).