tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane

C23H34ClN3O3 — CID 155577146

IUPACtert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane
SMILESCC.Cc1cc(C2CN(C(=O)OC(C)(C)C)C(Cc3ccc(Cl)cc3)CO2)nn1C
InChIInChI=1S/C21H28ClN3O3.C2H6/c1-14-10-18(23-24(14)5)19-12-25(20(26)28-21(2,3)4)17(13-27-19)11-15-6-8-16(22)9-7-15;1-2/h6-10,17,19H,11-13H2,1-5H3;1-2H3
InChIKeyUBUWELFIVSCGSR-UHFFFAOYSA-N
MW436.00 g/mol
LogP5.33
Rot. Bonds3

About tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane

tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane (PubChem CID 155577146) has the molecular formula C23H34ClN3O3 and a molecular weight of 436.00 g/mol. Its IUPAC name is tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane
PubChem CID155577146
Molecular FormulaC23H34ClN3O3
Molecular Weight436.00 g/mol
Exact Mass435.23
IUPAC Nametert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane
SMILESCC.Cc1cc(C2CN(C(=O)OC(C)(C)C)C(Cc3ccc(Cl)cc3)CO2)nn1C
InChIInChI=1S/C21H28ClN3O3.C2H6/c1-14-10-18(23-24(14)5)19-12-25(20(26)28-21(2,3)4)17(13-27-19)11-15-6-8-16(22)9-7-15;1-2/h6-10,17,19H,11-13H2,1-5H3;1-2H3
InChIKeyUBUWELFIVSCGSR-UHFFFAOYSA-N
XLogP5.33
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholine-4-carboxylate
CID 155577150
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 (2R)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155576982
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate
CID 169321024
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2-oxopiperidin-1-yl)methyl]morpholine-4-carboxylate
CID 155765936
methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
CID 170359132
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
CID 169321059
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
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
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate
CID 170308659
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane?
The IUPAC name of tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane (CID 155577146) is tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane.
What is the SMILES notation for tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane?
The canonical SMILES for tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane is CC.Cc1cc(C2CN(C(=O)OC(C)(C)C)C(Cc3ccc(Cl)cc3)CO2)nn1C.
What is the InChIKey of tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane?
The InChIKey is UBUWELFIVSCGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3.C2H6/c1-14-10-18(23-24(14)5)19-12-25(20(26)28-21(2,3)4)17(13-27-19)11-15-6-8-16(22)9-7-15;1-2/h6-10,17,19H,11-13H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane?
tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane has a molecular weight of 436.00 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane is sourced from PubChem (CID 155577146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).