propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate

C14H19NO5S — CID 166439552

IUPACpropan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate
SMILESCC(C)OC(=O)[C@H]1OS(=O)(=O)N[C@H]1CCc1ccccc1
InChIInChI=1S/C14H19NO5S/c1-10(2)19-14(16)13-12(15-21(17,18)20-13)9-8-11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyUEQAMARTYJYSJU-STQMWFEESA-N
MW313.38 g/mol
LogP1.17
Rot. Bonds5

About propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate

propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate (PubChem CID 166439552) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate
PubChem CID166439552
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namepropan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate
SMILESCC(C)OC(=O)[C@H]1OS(=O)(=O)N[C@H]1CCc1ccccc1
InChIInChI=1S/C14H19NO5S/c1-10(2)19-14(16)13-12(15-21(17,18)20-13)9-8-11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyUEQAMARTYJYSJU-STQMWFEESA-N
XLogP1.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate?
The IUPAC name of propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate (CID 166439552) is propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate?
The canonical SMILES for propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate is CC(C)OC(=O)[C@H]1OS(=O)(=O)N[C@H]1CCc1ccccc1.
What is the InChIKey of propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate?
The InChIKey is UEQAMARTYJYSJU-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(2)19-14(16)13-12(15-21(17,18)20-13)9-8-11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate?
propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate is sourced from PubChem (CID 166439552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).