tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate

C16H22FN3O3 — CID 22718249

IUPACtert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(22)19-8-10-20(11-9-19)18-14(21)12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3,(H,18,21)
InChIKeyBQFUDILEGQTUQL-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.02
Rot. Bonds2

About tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate

tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate (PubChem CID 22718249) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate
PubChem CID22718249
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Nametert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(22)19-8-10-20(11-9-19)18-14(21)12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3,(H,18,21)
InChIKeyBQFUDILEGQTUQL-UHFFFAOYSA-N
XLogP2.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate (CID 22718249) is tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate?
The InChIKey is BQFUDILEGQTUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-16(2,3)23-15(22)19-8-10-20(11-9-19)18-14(21)12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate?
tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate is sourced from PubChem (CID 22718249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).