tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate

C18H27BrN4O2 — CID 156558767

IUPACtert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CN(c3ccc(Br)cn3)C2)CC1
InChIInChI=1S/C18H27BrN4O2/c1-18(2,3)25-17(24)22-8-6-21(7-9-22)11-14-12-23(13-14)16-5-4-15(19)10-20-16/h4-5,10,14H,6-9,11-13H2,1-3H3
InChIKeySDPJPHXEFGXXJV-UHFFFAOYSA-N
MW411.34 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 156558767) has the molecular formula C18H27BrN4O2 and a molecular weight of 411.34 g/mol. Its IUPAC name is tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
PubChem CID156558767
Molecular FormulaC18H27BrN4O2
Molecular Weight411.34 g/mol
Exact Mass410.13
IUPAC Nametert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CN(c3ccc(Br)cn3)C2)CC1
InChIInChI=1S/C18H27BrN4O2/c1-18(2,3)25-17(24)22-8-6-21(7-9-22)11-14-12-23(13-14)16-5-4-15(19)10-20-16/h4-5,10,14H,6-9,11-13H2,1-3H3
InChIKeySDPJPHXEFGXXJV-UHFFFAOYSA-N
XLogP2.83
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate
CID 165371160
tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363385
ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate
CID 46849962
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 35375714
tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
CID 172529779
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate
CID 59531439

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate (CID 156558767) is tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CN(c3ccc(Br)cn3)C2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is SDPJPHXEFGXXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O2/c1-18(2,3)25-17(24)22-8-6-21(7-9-22)11-14-12-23(13-14)16-5-4-15(19)10-20-16/h4-5,10,14H,6-9,11-13H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 411.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156558767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).