tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate

C14H19BrFN3O2 — CID 178100478

IUPACtert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(Br)c(F)c2)CC1
InChIInChI=1S/C14H19BrFN3O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)10-8-11(16)12(15)17-9-10/h8-9H,4-7H2,1-3H3
InChIKeyNRMMDXHGCAQRFU-UHFFFAOYSA-N
MW360.23 g/mol
LogP3.04
Rot. Bonds1

About tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 178100478) has the molecular formula C14H19BrFN3O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate
PubChem CID178100478
Molecular FormulaC14H19BrFN3O2
Molecular Weight360.23 g/mol
Exact Mass359.06
IUPAC Nametert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(Br)c(F)c2)CC1
InChIInChI=1S/C14H19BrFN3O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)10-8-11(16)12(15)17-9-10/h8-9H,4-7H2,1-3H3
InChIKeyNRMMDXHGCAQRFU-UHFFFAOYSA-N
XLogP3.04
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Amino-2-bromopyridine, 5-BOC protected
CID 7204889
tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 75384597
tert-Butyl (5-bromopyridin-3-yl)carbamate
CID 11403050
Tert-butyl 4-(5-bromopyridin-3-yl)piperazine-1-carboxylate
CID 11653049
(2-Bromo-Pyridin-3-Yl)-Carbamic Acid Tert-Butyl Ester
CID 14177127
Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
Tert-butyl 4-[(pyridin-3-yl)amino]piperidine-1-carboxylate
CID 22499486
Tert-butyl 4-(5-aminopyridin-3-yl)piperazine-1-carboxylate
CID 83745460
ethyl N-[1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate
CID 71871236
Tert-butyl 4-(6-chloro-5-fluoro-3-pyridinyl)piperazine-1-carboxylate
CID 102083917
Ethyl (5-bromopyridin-3-yl)carbamate
CID 2823185
Tert-butyl 3-oxo-4-(pyridin-3-yl)piperazine-1-carboxylate
CID 91664417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate (CID 178100478) is tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(Br)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is NRMMDXHGCAQRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)10-8-11(16)12(15)17-9-10/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate has a molecular weight of 360.23 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 178100478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).