tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate

C21H25BrFN3O2 — CID 68748476

IUPACtert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cncc(Br)c2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H25BrFN3O2/c1-21(2,3)28-20(27)26-9-8-25(13-15-10-17(22)12-24-11-15)19(14-26)16-4-6-18(23)7-5-16/h4-7,10-12,19H,8-9,13-14H2,1-3H3/t19-/m1/s1
InChIKeyJGKNIAROXFQYGJ-LJQANCHMSA-N
MW450.35 g/mol
LogP4.78
Rot. Bonds3

About tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate (PubChem CID 68748476) has the molecular formula C21H25BrFN3O2 and a molecular weight of 450.35 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate
PubChem CID68748476
Molecular FormulaC21H25BrFN3O2
Molecular Weight450.35 g/mol
Exact Mass449.11
IUPAC Nametert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cncc(Br)c2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H25BrFN3O2/c1-21(2,3)28-20(27)26-9-8-25(13-15-10-17(22)12-24-11-15)19(14-26)16-4-6-18(23)7-5-16/h4-7,10-12,19H,8-9,13-14H2,1-3H3/t19-/m1/s1
InChIKeyJGKNIAROXFQYGJ-LJQANCHMSA-N
XLogP4.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate (CID 68748476) is tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cncc(Br)c2)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is JGKNIAROXFQYGJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25BrFN3O2/c1-21(2,3)28-20(27)26-9-8-25(13-15-10-17(22)12-24-11-15)19(14-26)16-4-6-18(23)7-5-16/h4-7,10-12,19H,8-9,13-14H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 450.35 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 68748476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).