tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate

C16H24BrN3O2 — CID 97167565

IUPACtert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1cccc(Br)n1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-9-8-12(11-20)10-19(4)14-7-5-6-13(17)18-14/h5-7,12H,8-11H2,1-4H3/t12-/m0/s1
InChIKeyLUTJZSWXJUUFRQ-LBPRGKRZSA-N
MW370.29 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97167565) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID97167565
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Nametert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1cccc(Br)n1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-9-8-12(11-20)10-19(4)14-7-5-6-13(17)18-14/h5-7,12H,8-11H2,1-4H3/t12-/m0/s1
InChIKeyLUTJZSWXJUUFRQ-LBPRGKRZSA-N
XLogP3.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647751
tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167564
tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167272
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167273
tert-butyl (3R)-3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167632
tert-butyl 3-[[(3-methoxyquinoxalin-2-yl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71648465
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl (3R)-3-[(S)-(6-bromo-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171025

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate (CID 97167565) is tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate is CN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1cccc(Br)n1.
What is the InChIKey of tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LUTJZSWXJUUFRQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-9-8-12(11-20)10-19(4)14-7-5-6-13(17)18-14/h5-7,12H,8-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97167565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).