tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate

C14H20BrN3O2 — CID 71629441

IUPACtert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2ccc(Br)cn2)C1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-7-6-11(9-18)17-12-5-4-10(15)8-16-12/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyWDLKNKVRVOUPRJ-LLVKDONJSA-N
MW342.24 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 71629441) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID71629441
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Nametert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2ccc(Br)cn2)C1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-7-6-11(9-18)17-12-5-4-10(15)8-16-12/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyWDLKNKVRVOUPRJ-LLVKDONJSA-N
XLogP3.27
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine
CID 159561312
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl (3S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171663321
tert-butyl 3-[[5-(hydroxymethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 150009330
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 167351130
tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663316

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 71629441) is tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2ccc(Br)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is WDLKNKVRVOUPRJ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-7-6-11(9-18)17-12-5-4-10(15)8-16-12/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,17)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 342.24 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71629441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).