tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate

C16H20ClFN2O3 — CID 69148085

IUPACtert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(Cl)c2)C(=O)C1
InChIInChI=1S/C16H20ClFN2O3/c1-16(2,3)23-15(22)20-7-6-19(14(21)10-20)9-11-4-5-13(18)12(17)8-11/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyMKFFGYVNZPTIFE-UHFFFAOYSA-N
MW342.80 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 69148085) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
PubChem CID69148085
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Nametert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(Cl)c2)C(=O)C1
InChIInChI=1S/C16H20ClFN2O3/c1-16(2,3)23-15(22)20-7-6-19(14(21)10-20)9-11-4-5-13(18)12(17)8-11/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyMKFFGYVNZPTIFE-UHFFFAOYSA-N
XLogP3.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-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 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate (CID 69148085) is tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(Cl)c2)C(=O)C1.
What is the InChIKey of tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is MKFFGYVNZPTIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-16(2,3)23-15(22)20-7-6-19(14(21)10-20)9-11-4-5-13(18)12(17)8-11/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 342.80 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 69148085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).