5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole

C14H16BrN3O — CID 141379157

IUPAC5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole
SMILESCO[C@@H]1CN[C@@H](n2cncc2-c2ccc(Br)cc2)C1
InChIInChI=1S/C14H16BrN3O/c1-19-12-6-14(17-7-12)18-9-16-8-13(18)10-2-4-11(15)5-3-10/h2-5,8-9,12,14,17H,6-7H2,1H3/t12-,14-/m0/s1
InChIKeyORRKSEKXYLGLOB-JSGCOSHPSA-N
MW322.21 g/mol
LogP2.82
Rot. Bonds3

About 5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole

5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole (PubChem CID 141379157) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole
PubChem CID141379157
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole
SMILESCO[C@@H]1CN[C@@H](n2cncc2-c2ccc(Br)cc2)C1
InChIInChI=1S/C14H16BrN3O/c1-19-12-6-14(17-7-12)18-9-16-8-13(18)10-2-4-11(15)5-3-10/h2-5,8-9,12,14,17H,6-7H2,1H3/t12-,14-/m0/s1
InChIKeyORRKSEKXYLGLOB-JSGCOSHPSA-N
XLogP2.82
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole?
The IUPAC name of 5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole (CID 141379157) is 5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole.
What is the SMILES notation for 5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole?
The canonical SMILES for 5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole is CO[C@@H]1CN[C@@H](n2cncc2-c2ccc(Br)cc2)C1.
What is the InChIKey of 5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole?
The InChIKey is ORRKSEKXYLGLOB-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-19-12-6-14(17-7-12)18-9-16-8-13(18)10-2-4-11(15)5-3-10/h2-5,8-9,12,14,17H,6-7H2,1H3/t12-,14-/m0/s1.
What are the key properties of 5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole?
5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole has a molecular weight of 322.21 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-[(2S,4S)-4-methoxypyrrolidin-2-yl]imidazole is sourced from PubChem (CID 141379157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).