tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C19H24FN3O3 — CID 129096455

IUPACtert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1F
InChIInChI=1S/C19H24FN3O3/c1-19(2,3)26-18(24)23-9-5-6-15(23)17-21-11-14(22-17)12-7-8-16(25-4)13(20)10-12/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyRBZGNIQCLQEVJW-HNNXBMFYSA-N
MW361.42 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 129096455) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID129096455
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Nametert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1F
InChIInChI=1S/C19H24FN3O3/c1-19(2,3)26-18(24)23-9-5-6-15(23)17-21-11-14(22-17)12-7-8-16(25-4)13(20)10-12/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyRBZGNIQCLQEVJW-HNNXBMFYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 129096455) is tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COc1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1F.
What is the InChIKey of tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is RBZGNIQCLQEVJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-19(2,3)26-18(24)23-9-5-6-15(23)17-21-11-14(22-17)12-7-8-16(25-4)13(20)10-12/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,21,22)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 4.30, 3 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-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129096455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).