tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate

C19H28FN3O3 — CID 150658317

IUPACtert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(N)=O)c1ccc(F)cc1
InChIInChI=1S/C19H28FN3O3/c1-12-11-23(18(25)26-19(3,4)5)13(2)10-22(12)16(17(21)24)14-6-8-15(20)9-7-14/h6-9,12-13,16H,10-11H2,1-5H3,(H2,21,24)/t12-,13+,16?/m1/s1
InChIKeyJDIBVWJDCXBZBT-IMSGDLLMSA-N
MW365.45 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 150658317) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID150658317
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Nametert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(N)=O)c1ccc(F)cc1
InChIInChI=1S/C19H28FN3O3/c1-12-11-23(18(25)26-19(3,4)5)13(2)10-22(12)16(17(21)24)14-6-8-15(20)9-7-14/h6-9,12-13,16H,10-11H2,1-5H3,(H2,21,24)/t12-,13+,16?/m1/s1
InChIKeyJDIBVWJDCXBZBT-IMSGDLLMSA-N
XLogP2.68
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (CID 150658317) is tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(N)=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is JDIBVWJDCXBZBT-IMSGDLLMSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-12-11-23(18(25)26-19(3,4)5)13(2)10-22(12)16(17(21)24)14-6-8-15(20)9-7-14/h6-9,12-13,16H,10-11H2,1-5H3,(H2,21,24)/t12-,13+,16?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 150658317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).