tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate

C16H21FN2O3 — CID 162443618

IUPACtert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(F)c(C=O)c2)CC1
InChIInChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)13-4-5-14(17)12(10-13)11-20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyBRQBBSKDZITNQE-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate (PubChem CID 162443618) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
PubChem CID162443618
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Nametert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(F)c(C=O)c2)CC1
InChIInChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)13-4-5-14(17)12(10-13)11-20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyBRQBBSKDZITNQE-UHFFFAOYSA-N
XLogP2.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
tert-butyl 4-(3-formyl-1H-indol-5-yl)piperazine-1-carboxylate
CID 83972107
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate (CID 162443618) is tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(F)c(C=O)c2)CC1.
What is the InChIKey of tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate?
The InChIKey is BRQBBSKDZITNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)13-4-5-14(17)12(10-13)11-20/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate has a molecular weight of 308.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 162443618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).