tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate

C16H24BrN3O2 — CID 71647363

IUPACtert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate
SMILESCN(Cc1ccnc(Br)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-8-6-13(11-20)19(4)10-12-5-7-18-14(17)9-12/h5,7,9,13H,6,8,10-11H2,1-4H3/t13-/m0/s1
InChIKeyISDWCNNSWFEMSV-ZDUSSCGKSA-N
MW370.29 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate (PubChem CID 71647363) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate
PubChem CID71647363
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Nametert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate
SMILESCN(Cc1ccnc(Br)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-8-6-13(11-20)19(4)10-12-5-7-18-14(17)9-12/h5,7,9,13H,6,8,10-11H2,1-4H3/t13-/m0/s1
InChIKeyISDWCNNSWFEMSV-ZDUSSCGKSA-N
XLogP3.29
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 ≤ 53.29
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 (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173979
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647476
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
tert-butyl (3S)-3-[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711365
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate (CID 71647363) is tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate is CN(Cc1ccnc(Br)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is ISDWCNNSWFEMSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-8-6-13(11-20)19(4)10-12-5-7-18-14(17)9-12/h5,7,9,13H,6,8,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 3.29, 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-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71647363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).