tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate

C17H25FN2O2 — CID 171770663

IUPACtert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(F)cc1
InChIInChI=1S/C17H25FN2O2/c1-12-10-19(16(21)22-17(3,4)5)11-13(2)20(12)15-8-6-14(18)7-9-15/h6-9,12-13H,10-11H2,1-5H3/t12-,13+
InChIKeyJNNXDXIVSIVCGO-BETUJISGSA-N
MW308.40 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 171770663) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
PubChem CID171770663
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(F)cc1
InChIInChI=1S/C17H25FN2O2/c1-12-10-19(16(21)22-17(3,4)5)11-13(2)20(12)15-8-6-14(18)7-9-15/h6-9,12-13H,10-11H2,1-5H3/t12-,13+
InChIKeyJNNXDXIVSIVCGO-BETUJISGSA-N
XLogP3.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 7-fluoro-4-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 141048391
tert-butyl (3R,4R)-3-[(4-fluorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846359
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040
tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
CID 175661853
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate (CID 171770663) is tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(F)cc1.
What is the InChIKey of tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is JNNXDXIVSIVCGO-BETUJISGSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-12-10-19(16(21)22-17(3,4)5)11-13(2)20(12)15-8-6-14(18)7-9-15/h6-9,12-13H,10-11H2,1-5H3/t12-,13+.
What are the key properties of tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 171770663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).