ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate

C16H18ClN3O5 — CID 132552530

IUPACethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(=[N+]=[N-])[C@@H]1C[C@H](C(=O)OCC)N(c2ccc(Cl)cc2)O1
InChIInChI=1S/C16H18ClN3O5/c1-3-23-15(21)12-9-13(14(19-18)16(22)24-4-2)25-20(12)11-7-5-10(17)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13+/m1/s1
InChIKeyRISRPGDTQSPWPT-OLZOCXBDSA-N
MW367.79 g/mol
LogP2.02
Rot. Bonds6

About ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate

ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate (PubChem CID 132552530) has the molecular formula C16H18ClN3O5 and a molecular weight of 367.79 g/mol. Its IUPAC name is ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate
PubChem CID132552530
Molecular FormulaC16H18ClN3O5
Molecular Weight367.79 g/mol
Exact Mass367.09
IUPAC Nameethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(=[N+]=[N-])[C@@H]1C[C@H](C(=O)OCC)N(c2ccc(Cl)cc2)O1
InChIInChI=1S/C16H18ClN3O5/c1-3-23-15(21)12-9-13(14(19-18)16(22)24-4-2)25-20(12)11-7-5-10(17)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13+/m1/s1
InChIKeyRISRPGDTQSPWPT-OLZOCXBDSA-N
XLogP2.02
TPSA101.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate?
The IUPAC name of ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate (CID 132552530) is ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate is CCOC(=O)C(=[N+]=[N-])[C@@H]1C[C@H](C(=O)OCC)N(c2ccc(Cl)cc2)O1.
What is the InChIKey of ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate?
The InChIKey is RISRPGDTQSPWPT-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18ClN3O5/c1-3-23-15(21)12-9-13(14(19-18)16(22)24-4-2)25-20(12)11-7-5-10(17)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate?
ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate has a molecular weight of 367.79 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-2-(4-chlorophenyl)-5-(1-diazo-2-ethoxy-2-oxoethyl)-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 132552530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).