tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane

C18H29FN2O2 — CID 143091032

IUPACtert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O2.C2H6/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13;1-2/h4-7H,8-12H2,1-3H3;1-2H3
InChIKeyDDQXOWXJJQCPNL-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane

tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane (PubChem CID 143091032) has the molecular formula C18H29FN2O2 and a molecular weight of 324.44 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
PubChem CID143091032
Molecular FormulaC18H29FN2O2
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Nametert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O2.C2H6/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13;1-2/h4-7H,8-12H2,1-3H3;1-2H3
InChIKeyDDQXOWXJJQCPNL-UHFFFAOYSA-N
XLogP3.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate
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tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
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CID 71661502
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tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
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tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane (CID 143091032) is tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane?
The InChIKey is DDQXOWXJJQCPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2.C2H6/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13;1-2/h4-7H,8-12H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane has a molecular weight of 324.44 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 143091032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).