benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate

C16H21NO5S — CID 100937554

IUPACbenzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate
SMILESC[C@H]1OS(=O)N(C(=O)C(C)(C)C)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5S/c1-11-13(14(18)21-10-12-8-6-5-7-9-12)17(23(20)22-11)15(19)16(2,3)4/h5-9,11,13H,10H2,1-4H3/t11-,13+,23?/m1/s1
InChIKeyZNIFHHRJGNZATR-VRQWIGCJSA-N
MW339.41 g/mol
LogP1.97
Rot. Bonds3

About benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate

benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate (PubChem CID 100937554) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate
PubChem CID100937554
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namebenzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate
SMILESC[C@H]1OS(=O)N(C(=O)C(C)(C)C)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5S/c1-11-13(14(18)21-10-12-8-6-5-7-9-12)17(23(20)22-11)15(19)16(2,3)4/h5-9,11,13H,10H2,1-4H3/t11-,13+,23?/m1/s1
InChIKeyZNIFHHRJGNZATR-VRQWIGCJSA-N
XLogP1.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
CID 10633400
benzyl 1,3,5-trimethyl-2,6-dioxo-1,3-diazinane-4-carboxylate
CID 156547897
4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 18352599
benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate
CID 102416371
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl (4S,5R)-5-methyl-3-[2-methyl-2-[[(4S,5R)-5-methyl-3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]propanoyl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 101397324
2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 118241547
benzyl (4S,5R)-5-methyl-3-[(2S)-2-[[(4S,5R)-5-methyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]propanoyl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 101397321
2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 11257018
benzyl 1,3-dioxole-2-carboxylate
CID 91151024

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate?
The IUPAC name of benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate (CID 100937554) is benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate.
What is the SMILES notation for benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate?
The canonical SMILES for benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate is C[C@H]1OS(=O)N(C(=O)C(C)(C)C)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate?
The InChIKey is ZNIFHHRJGNZATR-VRQWIGCJSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11-13(14(18)21-10-12-8-6-5-7-9-12)17(23(20)22-11)15(19)16(2,3)4/h5-9,11,13H,10H2,1-4H3/t11-,13+,23?/m1/s1.
What are the key properties of benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate?
benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate is sourced from PubChem (CID 100937554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).