tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate

C16H22F2N2O3 — CID 176811217

IUPACtert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
SMILESCOc1c(F)ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C16H22F2N2O3/c1-16(2,3)23-15(21)20-9-7-19(8-10-20)12-6-5-11(17)14(22-4)13(12)18/h5-6H,7-10H2,1-4H3
InChIKeyTUQBZNGVNUVJMJ-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate

tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate (PubChem CID 176811217) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
PubChem CID176811217
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Nametert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
SMILESCOc1c(F)ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C16H22F2N2O3/c1-16(2,3)23-15(21)20-9-7-19(8-10-20)12-6-5-11(17)14(22-4)13(12)18/h5-6H,7-10H2,1-4H3
InChIKeyTUQBZNGVNUVJMJ-UHFFFAOYSA-N
XLogP3.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-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 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate (CID 176811217) is tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate is COc1c(F)ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1F.
What is the InChIKey of tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate?
The InChIKey is TUQBZNGVNUVJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-16(2,3)23-15(21)20-9-7-19(8-10-20)12-6-5-11(17)14(22-4)13(12)18/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate?
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 176811217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).