tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate

C20H25FN4O3 — CID 175090651

IUPACtert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCc1cn(-c2ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)c(F)c2)cn1
InChIInChI=1S/C20H25FN4O3/c1-13-10-25(12-22-13)15-5-6-16(17(21)9-15)18(26)23-14-7-8-24(11-14)19(27)28-20(2,3)4/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H,23,26)
InChIKeyPMIZEMNGUXHLSP-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 175090651) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID175090651
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Nametert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCc1cn(-c2ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)c(F)c2)cn1
InChIInChI=1S/C20H25FN4O3/c1-13-10-25(12-22-13)15-5-6-16(17(21)9-15)18(26)23-14-7-8-24(11-14)19(27)28-20(2,3)4/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H,23,26)
InChIKeyPMIZEMNGUXHLSP-UHFFFAOYSA-N
XLogP3.06
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
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tert-butyl 4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
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tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
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tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
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tert-butyl (3R)-3-[[6-fluoro-4-(4-fluorophenyl)-2,3-dihydroquinoxaline-1-carbonyl]amino]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate (CID 175090651) is tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate is Cc1cn(-c2ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)c(F)c2)cn1.
What is the InChIKey of tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is PMIZEMNGUXHLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-13-10-25(12-22-13)15-5-6-16(17(21)9-15)18(26)23-14-7-8-24(11-14)19(27)28-20(2,3)4/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175090651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).