tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate

C17H23FN2O4 — CID 164879195

IUPACtert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(22)20-9-7-19(8-10-20)14-11-12(15(21)23-4)5-6-13(14)18/h5-6,11H,7-10H2,1-4H3
InChIKeyGZOIPOPNOXOKRJ-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate

tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate (PubChem CID 164879195) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
PubChem CID164879195
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Nametert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(22)20-9-7-19(8-10-20)14-11-12(15(21)23-4)5-6-13(14)18/h5-6,11H,7-10H2,1-4H3
InChIKeyGZOIPOPNOXOKRJ-UHFFFAOYSA-N
XLogP2.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate
CID 154546000
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 146551877
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
CID 142327290
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indolizine-6-carboxylate
CID 163358421
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate (CID 164879195) is tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate is COC(=O)c1ccc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate?
The InChIKey is GZOIPOPNOXOKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,3)24-16(22)20-9-7-19(8-10-20)14-11-12(15(21)23-4)5-6-13(14)18/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 164879195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).