tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

C24H28FN3O4 — CID 90741423

IUPACtert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C24H28FN3O4/c1-24(2,3)32-23(30)28-13-12-26-21(28)18-10-11-19(20(25)14-18)15-27(4)22(29)31-16-17-8-6-5-7-9-17/h5-11,14H,12-13,15-16H2,1-4H3
InChIKeyRCNQHMUJFPJOGN-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 90741423) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
PubChem CID90741423
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Nametert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C24H28FN3O4/c1-24(2,3)32-23(30)28-13-12-26-21(28)18-10-11-19(20(25)14-18)15-27(4)22(29)31-16-17-8-6-5-7-9-17/h5-11,14H,12-13,15-16H2,1-4H3
InChIKeyRCNQHMUJFPJOGN-UHFFFAOYSA-N
XLogP4.59
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 90741423) is tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is CN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1F)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is RCNQHMUJFPJOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-24(2,3)32-23(30)28-13-12-26-21(28)18-10-11-19(20(25)14-18)15-27(4)22(29)31-16-17-8-6-5-7-9-17/h5-11,14H,12-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 441.50 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 90741423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).