tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate

C16H21FN2O3 — CID 11601990

IUPACtert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)cccc2C=O)CC1
InChIInChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)14-12(11-20)5-4-6-13(14)17/h4-6,11H,7-10H2,1-3H3
InChIKeyQJBKIZQJOQTBCO-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate

tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate (PubChem CID 11601990) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
PubChem CID11601990
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Nametert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)cccc2C=O)CC1
InChIInChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)14-12(11-20)5-4-6-13(14)17/h4-6,11H,7-10H2,1-3H3
InChIKeyQJBKIZQJOQTBCO-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'}

Analyze tert-butyl 4-(2-fluoro-6-formylphenyl)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-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
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-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate
CID 87356354
tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate
CID 169325790
tert-butyl 4-(3-fluoro-2-pyrrolidin-1-ylanilino)piperidine-1-carboxylate
CID 168514201
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-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate
CID 174427866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate (CID 11601990) is tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(F)cccc2C=O)CC1.
What is the InChIKey of tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate?
The InChIKey is QJBKIZQJOQTBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)14-12(11-20)5-4-6-13(14)17/h4-6,11H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(2-fluoro-6-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-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 11601990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).