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

C21H31FN2O4 — CID 151106555

IUPACtert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)CC(c1ccc(F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C21H31FN2O4/c1-14-13-24(20(26)28-21(3,4)5)15(2)12-23(14)18(11-19(25)27-6)16-7-9-17(22)10-8-16/h7-10,14-15,18H,11-13H2,1-6H3/t14-,15+,18?/m1/s1
InChIKeyMPFOPFUAQGDNIM-ZCZZTKKGSA-N
MW394.49 g/mol
LogP3.76
Rot. Bonds4

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

tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 151106555) has the molecular formula C21H31FN2O4 and a molecular weight of 394.49 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID151106555
Molecular FormulaC21H31FN2O4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Nametert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)CC(c1ccc(F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C21H31FN2O4/c1-14-13-24(20(26)28-21(3,4)5)15(2)12-23(14)18(11-19(25)27-6)16-7-9-17(22)10-8-16/h7-10,14-15,18H,11-13H2,1-6H3/t14-,15+,18?/m1/s1
InChIKeyMPFOPFUAQGDNIM-ZCZZTKKGSA-N
XLogP3.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.76
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-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate (CID 151106555) is tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate is COC(=O)CC(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-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is MPFOPFUAQGDNIM-ZCZZTKKGSA-N. The full InChI is InChI=1S/C21H31FN2O4/c1-14-13-24(20(26)28-21(3,4)5)15(2)12-23(14)18(11-19(25)27-6)16-7-9-17(22)10-8-16/h7-10,14-15,18H,11-13H2,1-6H3/t14-,15+,18?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 3.76, 4 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-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 151106555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).