tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate

C22H31F3N2O4 — CID 151581325

IUPACtert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)C(F)(F)C(c1ccc(F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C22H31F3N2O4/c1-7-30-19(28)22(24,25)18(16-8-10-17(23)11-9-16)26-12-15(3)27(13-14(26)2)20(29)31-21(4,5)6/h8-11,14-15,18H,7,12-13H2,1-6H3/t14-,15+,18?/m1/s1
InChIKeyQGODSYAEKOQHTO-ZCZZTKKGSA-N
MW444.49 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 151581325) has the molecular formula C22H31F3N2O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID151581325
Molecular FormulaC22H31F3N2O4
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Nametert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)C(F)(F)C(c1ccc(F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C22H31F3N2O4/c1-7-30-19(28)22(24,25)18(16-8-10-17(23)11-9-16)26-12-15(3)27(13-14(26)2)20(29)31-21(4,5)6/h8-11,14-15,18H,7,12-13H2,1-6H3/t14-,15+,18?/m1/s1
InChIKeyQGODSYAEKOQHTO-ZCZZTKKGSA-N
XLogP4.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate (CID 151581325) is tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate is CCOC(=O)C(F)(F)C(c1ccc(F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is QGODSYAEKOQHTO-ZCZZTKKGSA-N. The full InChI is InChI=1S/C22H31F3N2O4/c1-7-30-19(28)22(24,25)18(16-8-10-17(23)11-9-16)26-12-15(3)27(13-14(26)2)20(29)31-21(4,5)6/h8-11,14-15,18H,7,12-13H2,1-6H3/t14-,15+,18?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 151581325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).