tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

C12H20BrN3O2 — CID 67522782

IUPACtert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(Br)N1
InChIInChI=1S/C12H20BrN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h8-9H,4-7H2,1-3H3,(H,14,15)/t8-,9?/m0/s1
InChIKeyOQTCULCYUUYAMN-IENPIDJESA-N
MW318.22 g/mol
LogP2.11
Rot. Bonds1

About tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 67522782) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID67522782
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Nametert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(Br)N1
InChIInChI=1S/C12H20BrN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h8-9H,4-7H2,1-3H3,(H,14,15)/t8-,9?/m0/s1
InChIKeyOQTCULCYUUYAMN-IENPIDJESA-N
XLogP2.11
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (CID 67522782) is tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(Br)N1.
What is the InChIKey of tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is OQTCULCYUUYAMN-IENPIDJESA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h8-9H,4-7H2,1-3H3,(H,14,15)/t8-,9?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 318.22 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67522782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).