tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate

C17H22F2N2O3 — CID 66645678

IUPACtert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2c(F)cccc2F)CC1(C)C
InChIInChI=1S/C17H22F2N2O3/c1-16(2,3)24-15(23)21-9-13(22)20(10-17(21,4)5)14-11(18)7-6-8-12(14)19/h6-8H,9-10H2,1-5H3
InChIKeyDMDWQOSKLCVMDS-UHFFFAOYSA-N
MW340.37 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate

tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate (PubChem CID 66645678) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate
PubChem CID66645678
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Nametert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2c(F)cccc2F)CC1(C)C
InChIInChI=1S/C17H22F2N2O3/c1-16(2,3)24-15(23)21-9-13(22)20(10-17(21,4)5)14-11(18)7-6-8-12(14)19/h6-8H,9-10H2,1-5H3
InChIKeyDMDWQOSKLCVMDS-UHFFFAOYSA-N
XLogP3.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate
CID 156708966
tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
CID 86605055
tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate
CID 67000016
tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate
CID 141022118
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate
CID 168888348
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83762930
tert-butyl 4-(3-tert-butylphenyl)-3-oxopiperazine-1-carboxylate
CID 11688552
tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 155694899
1-(2-fluoro-6-nitrophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 171061956
tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate
CID 135390684
tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
CID 175526815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate (CID 66645678) is tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(c2c(F)cccc2F)CC1(C)C.
What is the InChIKey of tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate?
The InChIKey is DMDWQOSKLCVMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-16(2,3)24-15(23)21-9-13(22)20(10-17(21,4)5)14-11(18)7-6-8-12(14)19/h6-8H,9-10H2,1-5H3.
What are the key properties of tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate?
tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate has a molecular weight of 340.37 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 66645678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).