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

C16H22N2O3 — CID 53402759

IUPACtert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(C=O)c2)CC1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-9-7-17(8-10-18)14-6-4-5-13(11-14)12-19/h4-6,11-12H,7-10H2,1-3H3
InChIKeyWAZWDNBEXXXPQA-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.56
Rot. Bonds2

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

tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate (PubChem CID 53402759) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
PubChem CID53402759
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(C=O)c2)CC1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-9-7-17(8-10-18)14-6-4-5-13(11-14)12-19/h4-6,11-12H,7-10H2,1-3H3
InChIKeyWAZWDNBEXXXPQA-UHFFFAOYSA-N
XLogP2.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(3-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-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate
CID 89493864
tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
CID 163422104
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate
CID 59531587
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate (CID 53402759) is tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(C=O)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate?
The InChIKey is WAZWDNBEXXXPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-9-7-17(8-10-18)14-6-4-5-13(11-14)12-19/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 53402759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).