tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate

C24H26FN3O3 — CID 118412997

IUPACtert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(-c3cnn(-c4ccc(F)cc4)c3)cc2)C1
InChIInChI=1S/C24H26FN3O3/c1-24(2,3)31-23(29)27-12-13-30-22(16-27)18-6-4-17(5-7-18)19-14-26-28(15-19)21-10-8-20(25)9-11-21/h4-11,14-15,22H,12-13,16H2,1-3H3/t22-/m1/s1
InChIKeySWTMXHUZCMCGBP-JOCHJYFZSA-N
MW423.49 g/mol
LogP4.99
Rot. Bonds3

About tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate (PubChem CID 118412997) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate
PubChem CID118412997
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Nametert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(-c3cnn(-c4ccc(F)cc4)c3)cc2)C1
InChIInChI=1S/C24H26FN3O3/c1-24(2,3)31-23(29)27-12-13-30-22(16-27)18-6-4-17(5-7-18)19-14-26-28(15-19)21-10-8-20(25)9-11-21/h4-11,14-15,22H,12-13,16H2,1-3H3/t22-/m1/s1
InChIKeySWTMXHUZCMCGBP-JOCHJYFZSA-N
XLogP4.99
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate (CID 118412997) is tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(-c3cnn(-c4ccc(F)cc4)c3)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate?
The InChIKey is SWTMXHUZCMCGBP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-24(2,3)31-23(29)27-12-13-30-22(16-27)18-6-4-17(5-7-18)19-14-26-28(15-19)21-10-8-20(25)9-11-21/h4-11,14-15,22H,12-13,16H2,1-3H3/t22-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 118412997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).