tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate

C16H23BrFN3O2 — CID 142318571

IUPACtert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](F)(CNc2ccc(Br)cn2)C1
InChIInChI=1S/C16H23BrFN3O2/c1-15(2,3)23-14(22)21-8-4-7-16(18,11-21)10-20-13-6-5-12(17)9-19-13/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyUGVBJWAHJQLHGN-INIZCTEOSA-N
MW388.28 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 142318571) has the molecular formula C16H23BrFN3O2 and a molecular weight of 388.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate
PubChem CID142318571
Molecular FormulaC16H23BrFN3O2
Molecular Weight388.28 g/mol
Exact Mass387.10
IUPAC Nametert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](F)(CNc2ccc(Br)cn2)C1
InChIInChI=1S/C16H23BrFN3O2/c1-15(2,3)23-14(22)21-8-4-7-16(18,11-21)10-20-13-6-5-12(17)9-19-13/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyUGVBJWAHJQLHGN-INIZCTEOSA-N
XLogP4.00
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

Ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate
CID 11149707
1-(5-Bromopyridin-2-yl)-3-butylurea
CID 2103155
4-Boc-1-(5-bromo-2-pyridyl)piperazine
CID 11244775
4-Boc-1-(6-bromo-2-pyridyl)piperazine
CID 16059046
2-(Boc-amino)-5-bromopyridine
CID 16217843
Ethyl 4-(pyridin-2-ylamino)piperidine-1-carboxylate
CID 11357119
Ethyl (5-bromopyridin-2-yl)carbamate
CID 600000
tert-butyl N-(4-bromopyridin-2-yl)carbamate
CID 11680626
tert-butyl N-(5-(aminomethyl)pyridin-2-yl)carbamate
CID 42553118
tert-butyl N-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]carbamate
CID 50986487
tert-Butyl 4-(4-bromopyridin-2-yl)piperazine-1-carboxylate
CID 53217365
tert-butyl N-[(6-aminopyridin-3-yl)methyl]carbamate
CID 59730780

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate (CID 142318571) is tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@](F)(CNc2ccc(Br)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is UGVBJWAHJQLHGN-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23BrFN3O2/c1-15(2,3)23-14(22)21-8-4-7-16(18,11-21)10-20-13-6-5-12(17)9-19-13/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,19,20)/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 388.28 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 142318571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).