tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate

C18H23Cl2IN2O3 — CID 157397748

IUPACtert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2cc(Cl)c(Cl)cc2I)CC1
InChIInChI=1S/C18H23Cl2IN2O3/c1-18(2,3)26-17(25)23-8-6-22(7-9-23)16(24)5-4-12-10-13(19)14(20)11-15(12)21/h10-11H,4-9H2,1-3H3
InChIKeyCSOUXAWJNJORLU-UHFFFAOYSA-N
MW513.20 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 157397748) has the molecular formula C18H23Cl2IN2O3 and a molecular weight of 513.20 g/mol. Its IUPAC name is tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate
PubChem CID157397748
Molecular FormulaC18H23Cl2IN2O3
Molecular Weight513.20 g/mol
Exact Mass512.01
IUPAC Nametert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2cc(Cl)c(Cl)cc2I)CC1
InChIInChI=1S/C18H23Cl2IN2O3/c1-18(2,3)26-17(25)23-8-6-22(7-9-23)16(24)5-4-12-10-13(19)14(20)11-15(12)21/h10-11H,4-9H2,1-3H3
InChIKeyCSOUXAWJNJORLU-UHFFFAOYSA-N
XLogP4.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.20
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate
CID 140721343
tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 110605703
tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 95752583
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CID 162434268
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-[2-(3-chloropyrazin-2-yl)acetyl]piperazine-1-carboxylate
CID 58347920
tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
CID 110605661
tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
CID 15829155
tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
CID 16617166
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 123875989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate (CID 157397748) is tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCc2cc(Cl)c(Cl)cc2I)CC1.
What is the InChIKey of tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is CSOUXAWJNJORLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2IN2O3/c1-18(2,3)26-17(25)23-8-6-22(7-9-23)16(24)5-4-12-10-13(19)14(20)11-15(12)21/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 513.20 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 157397748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).