tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate

C17H25FN2O2 — CID 150651701

IUPACtert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
SMILESCC(c1ccc(F)cc1)C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C17H25FN2O2/c1-12(13-5-7-14(18)8-6-13)15-11-20(10-9-19-15)16(21)22-17(2,3)4/h5-8,12,15,19H,9-11H2,1-4H3
InChIKeyJBZWVHVRFDADJJ-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate

tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate (PubChem CID 150651701) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
PubChem CID150651701
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
SMILESCC(c1ccc(F)cc1)C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C17H25FN2O2/c1-12(13-5-7-14(18)8-6-13)15-11-20(10-9-19-15)16(21)22-17(2,3)4/h5-8,12,15,19H,9-11H2,1-4H3
InChIKeyJBZWVHVRFDADJJ-UHFFFAOYSA-N
XLogP3.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(1-fluoroethyl)piperazine-1-carboxylate
CID 83853732
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
CID 90100009
tert-butyl 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]pyrrolidine-1-carboxylate
CID 75471872
tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 167356878
tert-butyl 3-(5-fluoro-2-methoxyphenyl)piperazine-1-carboxylate
CID 82308835
tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate
CID 131227852
trifluoromethyl 3-propan-2-ylpiperazine-1-carboxylate
CID 175653965
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260
1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate
CID 70184072

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate (CID 150651701) is tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate is CC(c1ccc(F)cc1)C1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate?
The InChIKey is JBZWVHVRFDADJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-12(13-5-7-14(18)8-6-13)15-11-20(10-9-19-15)16(21)22-17(2,3)4/h5-8,12,15,19H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate?
tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 150651701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).