2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole

C12H20IN3 — CID 154022084

IUPAC2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole
SMILESC[C@H]1C[C@@H](c2ncc(I)[nH]2)N(C(C)(C)C)C1
InChIInChI=1S/C12H20IN3/c1-8-5-9(11-14-6-10(13)15-11)16(7-8)12(2,3)4/h6,8-9H,5,7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyUTAFXAOCHVXHQY-IUCAKERBSA-N
MW333.22 g/mol
LogP3.20
Rot. Bonds1

About 2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole

2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole (PubChem CID 154022084) has the molecular formula C12H20IN3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole.

Molecular Properties

Compound Name2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole
PubChem CID154022084
Molecular FormulaC12H20IN3
Molecular Weight333.22 g/mol
Exact Mass333.07
IUPAC Name2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole
SMILESC[C@H]1C[C@@H](c2ncc(I)[nH]2)N(C(C)(C)C)C1
InChIInChI=1S/C12H20IN3/c1-8-5-9(11-14-6-10(13)15-11)16(7-8)12(2,3)4/h6,8-9H,5,7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyUTAFXAOCHVXHQY-IUCAKERBSA-N
XLogP3.20
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole?
The IUPAC name of 2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole (CID 154022084) is 2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole.
What is the SMILES notation for 2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole?
The canonical SMILES for 2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole is C[C@H]1C[C@@H](c2ncc(I)[nH]2)N(C(C)(C)C)C1.
What is the InChIKey of 2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole?
The InChIKey is UTAFXAOCHVXHQY-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20IN3/c1-8-5-9(11-14-6-10(13)15-11)16(7-8)12(2,3)4/h6,8-9H,5,7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1.
What are the key properties of 2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole?
2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole has a molecular weight of 333.22 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-1-tert-butyl-4-methylpyrrolidin-2-yl]-5-iodo-1H-imidazole is sourced from PubChem (CID 154022084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).