propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate

C17H21NO5 — CID 76650568

IUPACpropan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate
SMILESCC(C)OC(=O)c1ccc(CCN2C(=O)OCCC2C=O)cc1
InChIInChI=1S/C17H21NO5/c1-12(2)23-16(20)14-5-3-13(4-6-14)7-9-18-15(11-19)8-10-22-17(18)21/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyIWMOLJDRWXBJEY-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.20
Rot. Bonds6

About propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate

propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate (PubChem CID 76650568) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate
PubChem CID76650568
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namepropan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate
SMILESCC(C)OC(=O)c1ccc(CCN2C(=O)OCCC2C=O)cc1
InChIInChI=1S/C17H21NO5/c1-12(2)23-16(20)14-5-3-13(4-6-14)7-9-18-15(11-19)8-10-22-17(18)21/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyIWMOLJDRWXBJEY-UHFFFAOYSA-N
XLogP2.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate?
The IUPAC name of propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate (CID 76650568) is propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate?
The canonical SMILES for propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate is CC(C)OC(=O)c1ccc(CCN2C(=O)OCCC2C=O)cc1.
What is the InChIKey of propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate?
The InChIKey is IWMOLJDRWXBJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-12(2)23-16(20)14-5-3-13(4-6-14)7-9-18-15(11-19)8-10-22-17(18)21/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate?
propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate has a molecular weight of 319.36 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(4-formyl-2-oxo-1,3-oxazinan-3-yl)ethyl]benzoate is sourced from PubChem (CID 76650568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).