tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate

C15H20ClFN2O2 — CID 122207166

IUPACtert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H20ClFN2O2/c1-15(2,3)21-14(20)19-7-6-18-13(9-19)11-5-4-10(17)8-12(11)16/h4-5,8,13,18H,6-7,9H2,1-3H3
InChIKeyXKVODUVZYGPRQU-UHFFFAOYSA-N
MW314.79 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate

tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate (PubChem CID 122207166) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate
PubChem CID122207166
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Nametert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H20ClFN2O2/c1-15(2,3)21-14(20)19-7-6-18-13(9-19)11-5-4-10(17)8-12(11)16/h4-5,8,13,18H,6-7,9H2,1-3H3
InChIKeyXKVODUVZYGPRQU-UHFFFAOYSA-N
XLogP3.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
Ethyl 4-(2-chlorobenzyl)-1-piperazinecarboxylate
CID 782725
Ethyl 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylate
CID 783099
2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide
CID 16191887
[2-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404577
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-6-oxopiperidine-2-carboxamide
CID 49865055
rel-tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7173868
tert-Butyl (2R)-2-phenylpiperazine-1-carboxylate
CID 17750129
tert-butyl N-[2-amino-1-(4-fluorophenyl)ethyl]carbamate
CID 24689015
Tert-butyl (3r)-3-(benzylamino)piperidine-1-carboxylate
CID 51698364
tert-butyl N-(2-amino-1-(3-chlorophenyl)ethyl)carbamate
CID 56686932
tert-butyl N-[2-amino-1-(4-chlorophenyl)ethyl]carbamate
CID 57750386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate (CID 122207166) is tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(c2ccc(F)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is XKVODUVZYGPRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-15(2,3)21-14(20)19-7-6-18-13(9-19)11-5-4-10(17)8-12(11)16/h4-5,8,13,18H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate?
tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 314.79 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 122207166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).