tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate

C16H21BrClFN2O2 — CID 176590701

IUPACtert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](c2cc(Cl)cc(Br)c2F)N1
InChIInChI=1S/C16H21BrClFN2O2/c1-9-7-21(15(22)23-16(2,3)4)8-13(20-9)11-5-10(18)6-12(17)14(11)19/h5-6,9,13,20H,7-8H2,1-4H3/t9-,13-/m1/s1
InChIKeyQULLGWUPUQQIJS-NOZJJQNGSA-N
MW407.71 g/mol
LogP4.51
Rot. Bonds1

About tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate

tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate (PubChem CID 176590701) has the molecular formula C16H21BrClFN2O2 and a molecular weight of 407.71 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate
PubChem CID176590701
Molecular FormulaC16H21BrClFN2O2
Molecular Weight407.71 g/mol
Exact Mass406.05
IUPAC Nametert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](c2cc(Cl)cc(Br)c2F)N1
InChIInChI=1S/C16H21BrClFN2O2/c1-9-7-21(15(22)23-16(2,3)4)8-13(20-9)11-5-10(18)6-12(17)14(11)19/h5-6,9,13,20H,7-8H2,1-4H3/t9-,13-/m1/s1
InChIKeyQULLGWUPUQQIJS-NOZJJQNGSA-N
XLogP4.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.71
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 3-(3-bromophenyl)piperazine-1-carboxylate
CID 16740704
tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
tert-butyl N-[(3-bromo-5-chlorophenyl)methyl]carbamate
CID 130116119
tert-Butyl 2-(3-bromophenyl)piperazine-1-carboxylate
CID 45036903
Tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate
CID 122207166
tert-butyl N-[(5-bromo-3-chloro-2-fluorophenyl)methyl]carbamate
CID 68283623
tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 126653771
tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate
CID 129136907
Tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 130299906
tert-butyl (3R)-3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 130299907
tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate
CID 169115264
tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate
CID 169245521

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate (CID 176590701) is tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](c2cc(Cl)cc(Br)c2F)N1.
What is the InChIKey of tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate?
The InChIKey is QULLGWUPUQQIJS-NOZJJQNGSA-N. The full InChI is InChI=1S/C16H21BrClFN2O2/c1-9-7-21(15(22)23-16(2,3)4)8-13(20-9)11-5-10(18)6-12(17)14(11)19/h5-6,9,13,20H,7-8H2,1-4H3/t9-,13-/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate?
tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate has a molecular weight of 407.71 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176590701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).