tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate

C15H21FN2O2 — CID 68747024

IUPACtert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-9-8-17-13(10-18)11-4-6-12(16)7-5-11/h4-7,13,17H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyCFBUTNFXRFULBP-CYBMUJFWSA-N
MW280.34 g/mol
LogP2.71
Rot. Bonds1

About tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate

tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate (PubChem CID 68747024) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
PubChem CID68747024
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Nametert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-9-8-17-13(10-18)11-4-6-12(16)7-5-11/h4-7,13,17H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyCFBUTNFXRFULBP-CYBMUJFWSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
CID 91666765
1-[3-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 137429583
tert-butyl 3-(furan-3-yl)piperazine-1-carboxylate
CID 131227560
tert-butyl 3-(5-fluoro-2-methoxyphenyl)piperazine-1-carboxylate
CID 82308835
tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 133058705
tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 150651701
tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate
CID 83806256
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 71432777
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate (CID 68747024) is tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is CFBUTNFXRFULBP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-9-8-17-13(10-18)11-4-6-12(16)7-5-11/h4-7,13,17H,8-10H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate?
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 68747024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).