tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate

C20H28BrF3N2O4 — CID 171115693

IUPACtert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCOc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C20H28BrF3N2O4/c1-14-13-26(18(27)30-19(2,3)4)10-9-25(14)8-5-11-28-17-7-6-15(12-16(17)21)29-20(22,23)24/h6-7,12,14H,5,8-11,13H2,1-4H3/t14-/m0/s1
InChIKeyGVXNGVQSICAJLU-AWEZNQCLSA-N
MW497.35 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate (PubChem CID 171115693) has the molecular formula C20H28BrF3N2O4 and a molecular weight of 497.35 g/mol. Its IUPAC name is tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate
PubChem CID171115693
Molecular FormulaC20H28BrF3N2O4
Molecular Weight497.35 g/mol
Exact Mass496.12
IUPAC Nametert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCOc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C20H28BrF3N2O4/c1-14-13-26(18(27)30-19(2,3)4)10-9-25(14)8-5-11-28-17-7-6-15(12-16(17)21)29-20(22,23)24/h6-7,12,14H,5,8-11,13H2,1-4H3/t14-/m0/s1
InChIKeyGVXNGVQSICAJLU-AWEZNQCLSA-N
XLogP5.06
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-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

tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate
CID 170456420
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
tert-butyl (3R)-4-[(2-bromo-6-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 171934484
tert-butyl (3S)-4-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168510183
2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene
CID 171115636
1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine
CID 171115669
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256
tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
CID 86640183

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate (CID 171115693) is tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCOc1ccc(OC(F)(F)F)cc1Br.
What is the InChIKey of tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is GVXNGVQSICAJLU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28BrF3N2O4/c1-14-13-26(18(27)30-19(2,3)4)10-9-25(14)8-5-11-28-17-7-6-15(12-16(17)21)29-20(22,23)24/h6-7,12,14H,5,8-11,13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 497.35 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171115693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).