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

C15H22BrN3O2 — CID 67090767

IUPACtert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1ccc(Br)cn1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-8-4-5-12(19)10-18-13-7-6-11(16)9-17-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,18)
InChIKeyYJAIMTAIBHUJBX-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.66
Rot. Bonds3

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

tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 67090767) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID67090767
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Nametert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1ccc(Br)cn1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-8-4-5-12(19)10-18-13-7-6-11(16)9-17-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,18)
InChIKeyYJAIMTAIBHUJBX-UHFFFAOYSA-N
XLogP3.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833
tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 91203490
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 157127784
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172702
tert-butyl (2R)-2-[[(6-methylpyridazin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176543
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95257239
tert-butyl 2-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 71631757
tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 86697430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate (CID 67090767) is tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNc1ccc(Br)cn1.
What is the InChIKey of tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YJAIMTAIBHUJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-8-4-5-12(19)10-18-13-7-6-11(16)9-17-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67090767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).