tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate

C16H21BrF2N2O3 — CID 175981019

IUPACtert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c(Br)cc2F)[C@H](CO)C1
InChIInChI=1S/C16H21BrF2N2O3/c1-16(2,3)24-15(23)20-4-5-21(10(8-20)9-22)14-7-12(18)11(17)6-13(14)19/h6-7,10,22H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyIMTDQQLCGZLMSL-JTQLQIEISA-N
MW407.26 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 175981019) has the molecular formula C16H21BrF2N2O3 and a molecular weight of 407.26 g/mol. Its IUPAC name is tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID175981019
Molecular FormulaC16H21BrF2N2O3
Molecular Weight407.26 g/mol
Exact Mass406.07
IUPAC Nametert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c(Br)cc2F)[C@H](CO)C1
InChIInChI=1S/C16H21BrF2N2O3/c1-16(2,3)24-15(23)20-4-5-21(10(8-20)9-22)14-7-12(18)11(17)6-13(14)19/h6-7,10,22H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyIMTDQQLCGZLMSL-JTQLQIEISA-N
XLogP3.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171587811
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118023329
tert-butyl 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-6-methyl-4-nitrophenyl]piperazine-1-carboxylate
CID 167220330
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589285

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate (CID 175981019) is tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)c(Br)cc2F)[C@H](CO)C1.
What is the InChIKey of tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is IMTDQQLCGZLMSL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21BrF2N2O3/c1-16(2,3)24-15(23)20-4-5-21(10(8-20)9-22)14-7-12(18)11(17)6-13(14)19/h6-7,10,22H,4-5,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 407.26 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175981019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).