tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate

C16H21FN2O2 — CID 132576896

IUPACtert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)NC=N[C@@]1(C)c1ccccc1F
InChIInChI=1S/C16H21FN2O2/c1-14(2,3)21-13(20)16(5)15(4,18-10-19-16)11-8-6-7-9-12(11)17/h6-10H,1-5H3,(H,18,19)/t15-,16-/m0/s1
InChIKeyPFUYMTFKOQLRIE-HOTGVXAUSA-N
MW292.35 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate

tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate (PubChem CID 132576896) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate
PubChem CID132576896
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nametert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)NC=N[C@@]1(C)c1ccccc1F
InChIInChI=1S/C16H21FN2O2/c1-14(2,3)21-13(20)16(5)15(4,18-10-19-16)11-8-6-7-9-12(11)17/h6-10H,1-5H3,(H,18,19)/t15-,16-/m0/s1
InChIKeyPFUYMTFKOQLRIE-HOTGVXAUSA-N
XLogP2.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate
CID 123409861
methyl (4R,5S)-4,5-dimethyl-4-(4-methylphenyl)-1H-imidazole-5-carboxylate
CID 101794074
tert-butyl (4S,5R)-4-(4-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate
CID 132576893
Methyl 5-phenyl-1,4-dihydroimidazole-5-carboxylate
CID 54045656
Methyl 5-benzyl-1,4-dihydroimidazole-5-carboxylate
CID 54142588
2-O-(4-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-1,4-dihydroimidazole-2,5-dicarboxylate
CID 70252773
3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate
CID 70252774
2-O-(4-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-1,4-dihydroimidazole-2,5-dicarboxylate
CID 70255065
4-phenyl-1-H-imidazol-4-ylcarboxylic acid
CID 86596042
Ethyl 5,5-diphenyl-1,4-dihydroimidazole-4-carboxylate
CID 141610724
methyl (4S,5R)-5-methyl-5-phenyl-1,4-dihydroimidazole-4-carboxylate
CID 176284113
methyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate
CID 11379951

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate (CID 132576896) is tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate is CC(C)(C)OC(=O)[C@]1(C)NC=N[C@@]1(C)c1ccccc1F.
What is the InChIKey of tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate?
The InChIKey is PFUYMTFKOQLRIE-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-14(2,3)21-13(20)16(5)15(4,18-10-19-16)11-8-6-7-9-12(11)17/h6-10H,1-5H3,(H,18,19)/t15-,16-/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate?
tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 132576896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).