tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate

C16H20Cl2N2O3 — CID 162434268

IUPACtert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)c(Cl)cc2C=O)CC1
InChIInChI=1S/C16H20Cl2N2O3/c1-16(2,3)23-15(22)20-6-4-19(5-7-20)14-9-13(18)12(17)8-11(14)10-21/h8-10H,4-7H2,1-3H3
InChIKeyFVCQTZGFCLYPFM-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate (PubChem CID 162434268) has the molecular formula C16H20Cl2N2O3 and a molecular weight of 359.25 g/mol. Its IUPAC name is tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
PubChem CID162434268
Molecular FormulaC16H20Cl2N2O3
Molecular Weight359.25 g/mol
Exact Mass358.09
IUPAC Nametert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)c(Cl)cc2C=O)CC1
InChIInChI=1S/C16H20Cl2N2O3/c1-16(2,3)23-15(22)20-6-4-19(5-7-20)14-9-13(18)12(17)8-11(14)10-21/h8-10H,4-7H2,1-3H3
InChIKeyFVCQTZGFCLYPFM-UHFFFAOYSA-N
XLogP3.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.86
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-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
CID 58441664
tert-butyl 4-(3-formyl-1H-indol-5-yl)piperazine-1-carboxylate
CID 83972107

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate (CID 162434268) is tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(Cl)c(Cl)cc2C=O)CC1.
What is the InChIKey of tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate?
The InChIKey is FVCQTZGFCLYPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3/c1-16(2,3)23-15(22)20-6-4-19(5-7-20)14-9-13(18)12(17)8-11(14)10-21/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate has a molecular weight of 359.25 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 162434268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).