ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate

C24H28N2O8 — CID 100953363

IUPACethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@H](C1O[C@H](c2ccccc2)[C@H](C)N1C(=O)OCC)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H28N2O8/c1-4-32-23(28)19(20(27)16-11-13-18(14-12-16)26(30)31)22-25(24(29)33-5-2)15(3)21(34-22)17-9-7-6-8-10-17/h6-15,19-22,27H,4-5H2,1-3H3/t15-,19-,20-,21-,22?/m0/s1
InChIKeyKOTLNZFGLMRKGF-FGVUGOLVSA-N
MW472.49 g/mol
LogP3.75
Rot. Bonds8

About ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate

ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 100953363) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID100953363
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Nameethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@H](C1O[C@H](c2ccccc2)[C@H](C)N1C(=O)OCC)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H28N2O8/c1-4-32-23(28)19(20(27)16-11-13-18(14-12-16)26(30)31)22-25(24(29)33-5-2)15(3)21(34-22)17-9-7-6-8-10-17/h6-15,19-22,27H,4-5H2,1-3H3/t15-,19-,20-,21-,22?/m0/s1
InChIKeyKOTLNZFGLMRKGF-FGVUGOLVSA-N
XLogP3.75
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate (CID 100953363) is ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)[C@H](C1O[C@H](c2ccccc2)[C@H](C)N1C(=O)OCC)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KOTLNZFGLMRKGF-FGVUGOLVSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-4-32-23(28)19(20(27)16-11-13-18(14-12-16)26(30)31)22-25(24(29)33-5-2)15(3)21(34-22)17-9-7-6-8-10-17/h6-15,19-22,27H,4-5H2,1-3H3/t15-,19-,20-,21-,22?/m0/s1.
What are the key properties of ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 472.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 100953363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).