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

C16H24BrN3O2 — CID 97172784

IUPACtert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CNCc1ccnc(Br)c1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-8-4-5-13(20)11-18-10-12-6-7-19-14(17)9-12/h6-7,9,13,18H,4-5,8,10-11H2,1-3H3/t13-/m1/s1
InChIKeyWFHNOKUEDBDFBL-CYBMUJFWSA-N
MW370.29 g/mol
LogP3.33
Rot. Bonds4

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

tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97172784) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID97172784
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Nametert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CNCc1ccnc(Br)c1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-8-4-5-13(20)11-18-10-12-6-7-19-14(17)9-12/h6-7,9,13,18H,4-5,8,10-11H2,1-3H3/t13-/m1/s1
InChIKeyWFHNOKUEDBDFBL-CYBMUJFWSA-N
XLogP3.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
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 (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248932
tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate
CID 97173376
tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 113227594
tert-butyl 2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 106637826
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 2-[(1,2-oxazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638873
tert-butyl (2R)-2-[(pyrazin-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172794
tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 71631733
tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168287

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate (CID 97172784) is tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CNCc1ccnc(Br)c1.
What is the InChIKey of tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WFHNOKUEDBDFBL-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-8-4-5-13(20)11-18-10-12-6-7-19-14(17)9-12/h6-7,9,13,18H,4-5,8,10-11H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97172784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).