tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate

C18H25ClFN3O3 — CID 60580692

IUPACtert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
SMILESCC(NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H25ClFN3O3/c1-12(13-5-6-15(20)14(19)11-13)21-16(24)22-7-9-23(10-8-22)17(25)26-18(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,21,24)
InChIKeyIOXZDSWTXVTOIP-UHFFFAOYSA-N
MW385.87 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate

tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate (PubChem CID 60580692) has the molecular formula C18H25ClFN3O3 and a molecular weight of 385.87 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
PubChem CID60580692
Molecular FormulaC18H25ClFN3O3
Molecular Weight385.87 g/mol
Exact Mass385.16
IUPAC Nametert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
SMILESCC(NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H25ClFN3O3/c1-12(13-5-6-15(20)14(19)11-13)21-16(24)22-7-9-23(10-8-22)17(25)26-18(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,21,24)
InChIKeyIOXZDSWTXVTOIP-UHFFFAOYSA-N
XLogP3.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate (CID 60580692) is tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate is CC(NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is IOXZDSWTXVTOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O3/c1-12(13-5-6-15(20)14(19)11-13)21-16(24)22-7-9-23(10-8-22)17(25)26-18(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 385.87 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 60580692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).