tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate

C19H24FN3O3 — CID 129096440

IUPACtert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](c2ncc(-c3cccc(F)c3)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24FN3O3/c1-19(2,3)26-18(24)23-11-14(25-4)9-16(23)17-21-10-15(22-17)12-6-5-7-13(20)8-12/h5-8,10,14,16H,9,11H2,1-4H3,(H,21,22)/t14-,16+/m1/s1
InChIKeyBSDMECHQFNQCSF-ZBFHGGJFSA-N
MW361.42 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 129096440) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
PubChem CID129096440
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Nametert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](c2ncc(-c3cccc(F)c3)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24FN3O3/c1-19(2,3)26-18(24)23-11-14(25-4)9-16(23)17-21-10-15(22-17)12-6-5-7-13(20)8-12/h5-8,10,14,16H,9,11H2,1-4H3,(H,21,22)/t14-,16+/m1/s1
InChIKeyBSDMECHQFNQCSF-ZBFHGGJFSA-N
XLogP3.91
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate (CID 129096440) is tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1C[C@@H](c2ncc(-c3cccc(F)c3)[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is BSDMECHQFNQCSF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-19(2,3)26-18(24)23-11-14(25-4)9-16(23)17-21-10-15(22-17)12-6-5-7-13(20)8-12/h5-8,10,14,16H,9,11H2,1-4H3,(H,21,22)/t14-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 129096440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).