tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C21H32FN3O3 — CID 54466532

IUPACtert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H32FN3O3/c1-15(2)14-17(23-20(27)28-21(3,4)5)19(26)25-12-10-24(11-13-25)18-9-7-6-8-16(18)22/h6-9,15,17H,10-14H2,1-5H3,(H,23,27)
InChIKeyXFGUOLUYQBGFIH-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 54466532) has the molecular formula C21H32FN3O3 and a molecular weight of 393.50 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID54466532
Molecular FormulaC21H32FN3O3
Molecular Weight393.50 g/mol
Exact Mass393.24
IUPAC Nametert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H32FN3O3/c1-15(2)14-17(23-20(27)28-21(3,4)5)19(26)25-12-10-24(11-13-25)18-9-7-6-8-16(18)22/h6-9,15,17H,10-14H2,1-5H3,(H,23,27)
InChIKeyXFGUOLUYQBGFIH-UHFFFAOYSA-N
XLogP3.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 54466532) is tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XFGUOLUYQBGFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3/c1-15(2)14-17(23-20(27)28-21(3,4)5)19(26)25-12-10-24(11-13-25)18-9-7-6-8-16(18)22/h6-9,15,17H,10-14H2,1-5H3,(H,23,27).
What are the key properties of tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 393.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 54466532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).