diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate

C20H23NO5S — CID 10000412

IUPACdiethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCON(c2ccccc2)[C@@H]1c1cccs1
InChIInChI=1S/C20H23NO5S/c1-3-24-18(22)20(19(23)25-4-2)12-13-26-21(15-9-6-5-7-10-15)17(20)16-11-8-14-27-16/h5-11,14,17H,3-4,12-13H2,1-2H3/t17-/m1/s1
InChIKeyKMBXHWTZMWLEOI-QGZVFWFLSA-N
MW389.47 g/mol
LogP3.74
Rot. Bonds6

About diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate

diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate (PubChem CID 10000412) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate
PubChem CID10000412
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namediethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCON(c2ccccc2)[C@@H]1c1cccs1
InChIInChI=1S/C20H23NO5S/c1-3-24-18(22)20(19(23)25-4-2)12-13-26-21(15-9-6-5-7-10-15)17(20)16-11-8-14-27-16/h5-11,14,17H,3-4,12-13H2,1-2H3/t17-/m1/s1
InChIKeyKMBXHWTZMWLEOI-QGZVFWFLSA-N
XLogP3.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate
CID 12062650
ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
CID 24806511
ethyl (2R,4S,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
CID 135069862
ethyl (1R,3R,3aS,6aS)-3-methyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401969
dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 10455212
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate
CID 40538463
diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
CID 758713
ethyl 2-[benzyl-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]acetate
CID 86854600

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate?
The IUPAC name of diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate (CID 10000412) is diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate.
What is the SMILES notation for diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate?
The canonical SMILES for diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCON(c2ccccc2)[C@@H]1c1cccs1.
What is the InChIKey of diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate?
The InChIKey is KMBXHWTZMWLEOI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-3-24-18(22)20(19(23)25-4-2)12-13-26-21(15-9-6-5-7-10-15)17(20)16-11-8-14-27-16/h5-11,14,17H,3-4,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate?
diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 10000412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).