ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate

C18H22ClNO8 — CID 71475382

IUPACethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate
SMILESCCOC(=O)[C@@H](O)C1=[N+]([O-])O[C@@](C(=O)OCC)([C@@H](C)O)[C@H]1c1ccccc1Cl
InChIInChI=1S/C18H22ClNO8/c1-4-26-16(23)15(22)14-13(11-8-6-7-9-12(11)19)18(10(3)21,28-20(14)25)17(24)27-5-2/h6-10,13,15,21-22H,4-5H2,1-3H3/t10-,13+,15+,18+/m1/s1
InChIKeyVWBNIUVIESFCCB-DUVDPXOBSA-N
MW415.83 g/mol
LogP0.93
Rot. Bonds7

About ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate

ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate (PubChem CID 71475382) has the molecular formula C18H22ClNO8 and a molecular weight of 415.83 g/mol. Its IUPAC name is ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate
PubChem CID71475382
Molecular FormulaC18H22ClNO8
Molecular Weight415.83 g/mol
Exact Mass415.10
IUPAC Nameethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate
SMILESCCOC(=O)[C@@H](O)C1=[N+]([O-])O[C@@](C(=O)OCC)([C@@H](C)O)[C@H]1c1ccccc1Cl
InChIInChI=1S/C18H22ClNO8/c1-4-26-16(23)15(22)14-13(11-8-6-7-9-12(11)19)18(10(3)21,28-20(14)25)17(24)27-5-2/h6-10,13,15,21-22H,4-5H2,1-3H3/t10-,13+,15+,18+/m1/s1
InChIKeyVWBNIUVIESFCCB-DUVDPXOBSA-N
XLogP0.93
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate?
The IUPAC name of ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate (CID 71475382) is ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate?
The canonical SMILES for ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate is CCOC(=O)[C@@H](O)C1=[N+]([O-])O[C@@](C(=O)OCC)([C@@H](C)O)[C@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate?
The InChIKey is VWBNIUVIESFCCB-DUVDPXOBSA-N. The full InChI is InChI=1S/C18H22ClNO8/c1-4-26-16(23)15(22)14-13(11-8-6-7-9-12(11)19)18(10(3)21,28-20(14)25)17(24)27-5-2/h6-10,13,15,21-22H,4-5H2,1-3H3/t10-,13+,15+,18+/m1/s1.
What are the key properties of ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate?
ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate has a molecular weight of 415.83 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate is sourced from PubChem (CID 71475382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).