tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate

C36H49Cl2N3O9S — CID 162111328

IUPACtert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CC#N)OC[C@@H]1Cc1ccc(Cl)cc1.CC(C)(C)OC(=O)N1C[C@H](COS(C)(=O)=O)OC[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2O3.C18H26ClNO6S/c1-18(2,3)24-17(22)21-11-16(8-9-20)23-12-15(21)10-13-4-6-14(19)7-5-13;1-18(2,3)26-17(21)20-10-16(12-25-27(4,22)23)24-11-15(20)9-13-5-7-14(19)8-6-13/h4-7,15-16H,8,10-12H2,1-3H3;5-8,15-16H,9-12H2,1-4H3/t15-,16-;15-,16+/m00/s1
InChIKeyZGEPRRGVVDXCOK-ZFXAYIBJSA-N
MW770.77 g/mol
LogP6.66
Rot. Bonds8

About tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate

tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate (PubChem CID 162111328) has the molecular formula C36H49Cl2N3O9S and a molecular weight of 770.77 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
PubChem CID162111328
Molecular FormulaC36H49Cl2N3O9S
Molecular Weight770.77 g/mol
Exact Mass769.26
IUPAC Nametert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CC#N)OC[C@@H]1Cc1ccc(Cl)cc1.CC(C)(C)OC(=O)N1C[C@H](COS(C)(=O)=O)OC[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2O3.C18H26ClNO6S/c1-18(2,3)24-17(22)21-11-16(8-9-20)23-12-15(21)10-13-4-6-14(19)7-5-13;1-18(2,3)26-17(21)20-10-16(12-25-27(4,22)23)24-11-15(20)9-13-5-7-14(19)8-6-13/h4-7,15-16H,8,10-12H2,1-3H3;5-8,15-16H,9-12H2,1-4H3/t15-,16-;15-,16+/m00/s1
InChIKeyZGEPRRGVVDXCOK-ZFXAYIBJSA-N
XLogP6.66
TPSA144.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.77
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155576982
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155765993
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2-oxopiperidin-1-yl)methyl]morpholine-4-carboxylate
CID 155765936
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
CID 169321059
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate
CID 169321024
tert-butyl 5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholine-4-carboxylate
CID 155577150
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane
CID 155577146
tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 126676776
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate
CID 160778510
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate (CID 162111328) is tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CC#N)OC[C@@H]1Cc1ccc(Cl)cc1.CC(C)(C)OC(=O)N1C[C@H](COS(C)(=O)=O)OC[C@@H]1Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
The InChIKey is ZGEPRRGVVDXCOK-ZFXAYIBJSA-N. The full InChI is InChI=1S/C18H23ClN2O3.C18H26ClNO6S/c1-18(2,3)24-17(22)21-11-16(8-9-20)23-12-15(21)10-13-4-6-14(19)7-5-13;1-18(2,3)26-17(21)20-10-16(12-25-27(4,22)23)24-11-15(20)9-13-5-7-14(19)8-6-13/h4-7,15-16H,8,10-12H2,1-3H3;5-8,15-16H,9-12H2,1-4H3/t15-,16-;15-,16+/m00/s1.
What are the key properties of tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate has a molecular weight of 770.77 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 162111328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).