tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate

C19H27FN2O3 — CID 110312062

IUPACtert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCc2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O3/c1-19(2,3)25-18(24)22-13-11-21(12-14-22)17(23)6-4-5-15-7-9-16(20)10-8-15/h7-10H,4-6,11-14H2,1-3H3
InChIKeyDEIAZPCKGRJERW-UHFFFAOYSA-N
MW350.43 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate

tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate (PubChem CID 110312062) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
PubChem CID110312062
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCc2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O3/c1-19(2,3)25-18(24)22-13-11-21(12-14-22)17(23)6-4-5-15-7-9-16(20)10-8-15/h7-10H,4-6,11-14H2,1-3H3
InChIKeyDEIAZPCKGRJERW-UHFFFAOYSA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
CID 110605661
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110308630
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
4-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 82486693
tert-butyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 22179854
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540
tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate
CID 84551841
tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 119050189
tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 123811851
1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 118791784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate (CID 110312062) is tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCCc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate?
The InChIKey is DEIAZPCKGRJERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O3/c1-19(2,3)25-18(24)22-13-11-21(12-14-22)17(23)6-4-5-15-7-9-16(20)10-8-15/h7-10H,4-6,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate has a molecular weight of 350.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110312062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).