tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate

C23H28FN3O4 — CID 66705835

IUPACtert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(NC(=O)NCc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C23H28FN3O4/c1-23(2,3)31-22(29)27-12-13-30-20(15-27)17-6-10-19(11-7-17)26-21(28)25-14-16-4-8-18(24)9-5-16/h4-11,20H,12-15H2,1-3H3,(H2,25,26,28)/t20-/m1/s1
InChIKeyBFQYEAJRZXYEPC-HXUWFJFHSA-N
MW429.49 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate (PubChem CID 66705835) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate
PubChem CID66705835
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Nametert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(NC(=O)NCc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C23H28FN3O4/c1-23(2,3)31-22(29)27-12-13-30-20(15-27)17-6-10-19(11-7-17)26-21(28)25-14-16-4-8-18(24)9-5-16/h4-11,20H,12-15H2,1-3H3,(H2,25,26,28)/t20-/m1/s1
InChIKeyBFQYEAJRZXYEPC-HXUWFJFHSA-N
XLogP4.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[4-[[1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate
CID 90048132
tert-butyl (2R)-2-[4-(nitrosomethyl)phenyl]morpholine-4-carboxylate
CID 123673146
methyl (2S)-2-(4-fluorophenyl)morpholine-4-carboxylate
CID 67353366
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl 2-(4-fluoro-3-hydroxyphenyl)morpholine-4-carboxylate
CID 171653389
2-(4-fluoroanilino)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 146126544
tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate
CID 176950779
tert-butyl (2R)-2-(3-fluoro-5-hydroxyphenyl)morpholine-4-carboxylate
CID 171653169
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
1-[4-[2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl]-3-phenylurea
CID 46570389
tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561
2-(4-fluorophenyl)-N-(4-iodophenyl)morpholine-4-carboxamide
CID 55696920

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate (CID 66705835) is tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(NC(=O)NCc3ccc(F)cc3)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate?
The InChIKey is BFQYEAJRZXYEPC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-23(2,3)31-22(29)27-12-13-30-20(15-27)17-6-10-19(11-7-17)26-21(28)25-14-16-4-8-18(24)9-5-16/h4-11,20H,12-15H2,1-3H3,(H2,25,26,28)/t20-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate has a molecular weight of 429.49 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 66705835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).