prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate

C13H15NO6S — CID 11301445

IUPACprop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate
SMILESC=CCOC(=O)N1[C@@H](c2ccccc2OC)COS1(=O)=O
InChIInChI=1S/C13H15NO6S/c1-3-8-19-13(15)14-11(9-20-21(14,16)17)10-6-4-5-7-12(10)18-2/h3-7,11H,1,8-9H2,2H3/t11-/m1/s1
InChIKeyPZISJYJRSMLRJF-LLVKDONJSA-N
MW313.33 g/mol
LogP1.64
Rot. Bonds4

About prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate

prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate (PubChem CID 11301445) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate
PubChem CID11301445
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Nameprop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate
SMILESC=CCOC(=O)N1[C@@H](c2ccccc2OC)COS1(=O)=O
InChIInChI=1S/C13H15NO6S/c1-3-8-19-13(15)14-11(9-20-21(14,16)17)10-6-4-5-7-12(10)18-2/h3-7,11H,1,8-9H2,2H3/t11-/m1/s1
InChIKeyPZISJYJRSMLRJF-LLVKDONJSA-N
XLogP1.64
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 11246710
methyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
CID 101166881
methyl (2S)-1-(2-aminoacetyl)-5-(2-methoxyphenyl)pyrrolidine-2-carboxylate
CID 15837674
ethyl (2S,5R)-1-(2-aminoacetyl)-5-(2-methoxyphenyl)pyrrolidine-2-carboxylate
CID 10566577
5-O-propan-2-yl 3-O-prop-2-enyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923810
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one;hydrochloride
CID 120734201
2-[4-(2-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 82303598
[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone
CID 154880380
2-amino-1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]ethanone
CID 110096819
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723
2-[3-(2-methoxyphenyl)-2-methyl-3,4-dihydropyrazol-5-yl]ethanamine
CID 82072518
methyl 2-(2-methoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102437813

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The IUPAC name of prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate (CID 11301445) is prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate is C=CCOC(=O)N1[C@@H](c2ccccc2OC)COS1(=O)=O.
What is the InChIKey of prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The InChIKey is PZISJYJRSMLRJF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-3-8-19-13(15)14-11(9-20-21(14,16)17)10-6-4-5-7-12(10)18-2/h3-7,11H,1,8-9H2,2H3/t11-/m1/s1.
What are the key properties of prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 11301445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).