tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate

C17H26BrN3O4 — CID 58310114

IUPACtert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)n1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26BrN3O4/c1-16(2,3)24-14(22)20-9-7-8-11(20)13-19-10-12(18)21(13)15(23)25-17(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyRZNRSBPBZJMMIE-NSHDSACASA-N
MW416.32 g/mol
LogP4.50
Rot. Bonds1

About tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate

tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate (PubChem CID 58310114) has the molecular formula C17H26BrN3O4 and a molecular weight of 416.32 g/mol. Its IUPAC name is tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
PubChem CID58310114
Molecular FormulaC17H26BrN3O4
Molecular Weight416.32 g/mol
Exact Mass415.11
IUPAC Nametert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)n1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26BrN3O4/c1-16(2,3)24-14(22)20-9-7-8-11(20)13-19-10-12(18)21(13)15(23)25-17(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyRZNRSBPBZJMMIE-NSHDSACASA-N
XLogP4.50
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate with MolForge

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Related Compounds

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tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-(3-propan-2-ylimidazol-4-yl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate (CID 58310114) is tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate?
The InChIKey is RZNRSBPBZJMMIE-NSHDSACASA-N. The full InChI is InChI=1S/C17H26BrN3O4/c1-16(2,3)24-14(22)20-9-7-8-11(20)13-19-10-12(18)21(13)15(23)25-17(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m0/s1.
What are the key properties of tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate?
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate has a molecular weight of 416.32 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate is sourced from PubChem (CID 58310114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).