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

C19H29FN4O3 — CID 146529556

IUPACtert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(=O)NN)c1ccc(F)cc1
InChIInChI=1S/C19H29FN4O3/c1-12-11-24(18(26)27-19(3,4)5)13(2)10-23(12)16(17(25)22-21)14-6-8-15(20)9-7-14/h6-9,12-13,16H,10-11,21H2,1-5H3,(H,22,25)/t12-,13+,16?/m1/s1
InChIKeyZNIXOHFKHLSFGY-IMSGDLLMSA-N
MW380.46 g/mol
LogP2.19
Rot. Bonds3

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

tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 146529556) has the molecular formula C19H29FN4O3 and a molecular weight of 380.46 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID146529556
Molecular FormulaC19H29FN4O3
Molecular Weight380.46 g/mol
Exact Mass380.22
IUPAC Nametert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(=O)NN)c1ccc(F)cc1
InChIInChI=1S/C19H29FN4O3/c1-12-11-24(18(26)27-19(3,4)5)13(2)10-23(12)16(17(25)22-21)14-6-8-15(20)9-7-14/h6-9,12-13,16H,10-11,21H2,1-5H3,(H,22,25)/t12-,13+,16?/m1/s1
InChIKeyZNIXOHFKHLSFGY-IMSGDLLMSA-N
XLogP2.19
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-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-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (CID 146529556) is tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(=O)NN)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is ZNIXOHFKHLSFGY-IMSGDLLMSA-N. The full InChI is InChI=1S/C19H29FN4O3/c1-12-11-24(18(26)27-19(3,4)5)13(2)10-23(12)16(17(25)22-21)14-6-8-15(20)9-7-14/h6-9,12-13,16H,10-11,21H2,1-5H3,(H,22,25)/t12-,13+,16?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 146529556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).