tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C17H29NO8S — CID 10916548

IUPACtert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)/C=C/[C@@H](OS(C)(=O)=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO8S/c1-11-14(12(26-27(8,21)22)9-10-13(19)23-7)18(17(5,6)24-11)15(20)25-16(2,3)4/h9-12,14H,1-8H3/b10-9+/t11-,12-,14+/m1/s1
InChIKeySRWIKZAVKSCINX-WMAAAFJKSA-N
MW407.49 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10916548) has the molecular formula C17H29NO8S and a molecular weight of 407.49 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10916548
Molecular FormulaC17H29NO8S
Molecular Weight407.49 g/mol
Exact Mass407.16
IUPAC Nametert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)/C=C/[C@@H](OS(C)(=O)=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO8S/c1-11-14(12(26-27(8,21)22)9-10-13(19)23-7)18(17(5,6)24-11)15(20)25-16(2,3)4/h9-12,14H,1-8H3/b10-9+/t11-,12-,14+/m1/s1
InChIKeySRWIKZAVKSCINX-WMAAAFJKSA-N
XLogP1.82
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S,5S)-4-[(E,1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10048288
tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95903192
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 171379504
tert-butyl (4R,5R)-4-[(1R)-1-(benzylamino)prop-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 101074532
tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 102525375
tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;(2R,3R)-3-methylpent-4-en-2-ol
CID 158619626
2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid
CID 14237856
tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 111466046
tert-butyl (4R)-4-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10851696
tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
CID 96538264
(2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid
CID 11198274

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 10916548) is tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)/C=C/[C@@H](OS(C)(=O)=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is SRWIKZAVKSCINX-WMAAAFJKSA-N. The full InChI is InChI=1S/C17H29NO8S/c1-11-14(12(26-27(8,21)22)9-10-13(19)23-7)18(17(5,6)24-11)15(20)25-16(2,3)4/h9-12,14H,1-8H3/b10-9+/t11-,12-,14+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10916548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).