tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate

C15H21BrFN3O3 — CID 167242875

IUPACtert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(F)cc2Br)C(CO)C1
InChIInChI=1S/C15H21BrFN3O3/c1-15(2,3)23-14(22)19-4-5-20(11(8-19)9-21)13-12(16)6-10(17)7-18-13/h6-7,11,21H,4-5,8-9H2,1-3H3
InChIKeyAPAHESVSYOZTRU-UHFFFAOYSA-N
MW390.25 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 167242875) has the molecular formula C15H21BrFN3O3 and a molecular weight of 390.25 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID167242875
Molecular FormulaC15H21BrFN3O3
Molecular Weight390.25 g/mol
Exact Mass389.08
IUPAC Nametert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(F)cc2Br)C(CO)C1
InChIInChI=1S/C15H21BrFN3O3/c1-15(2,3)23-14(22)19-4-5-20(11(8-19)9-21)13-12(16)6-10(17)7-18-13/h6-7,11,21H,4-5,8-9H2,1-3H3
InChIKeyAPAHESVSYOZTRU-UHFFFAOYSA-N
XLogP2.40
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate (CID 167242875) is tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(F)cc2Br)C(CO)C1.
What is the InChIKey of tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is APAHESVSYOZTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3O3/c1-15(2,3)23-14(22)19-4-5-20(11(8-19)9-21)13-12(16)6-10(17)7-18-13/h6-7,11,21H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 390.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 167242875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).