tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate

C21H24N2O2 — CID 86596335

IUPACtert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
SMILESCC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H24N2O2/c1-15-22-18(16-11-7-5-8-12-16)19(17-13-9-6-10-14-17)23(15)20(24)25-21(2,3)4/h5-14,18-19H,1-4H3/t18-,19+/m0/s1
InChIKeyJEEROHGCJCYBMR-RBUKOAKNSA-N
MW336.44 g/mol
LogP5.14
Rot. Bonds2

About tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate

tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate (PubChem CID 86596335) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
PubChem CID86596335
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Nametert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
SMILESCC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H24N2O2/c1-15-22-18(16-11-7-5-8-12-16)19(17-13-9-6-10-14-17)23(15)20(24)25-21(2,3)4/h5-14,18-19H,1-4H3/t18-,19+/m0/s1
InChIKeyJEEROHGCJCYBMR-RBUKOAKNSA-N
XLogP5.14
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4S,5R)-2-[benzyl(methyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
CID 68569769
tert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
CID 68569865
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl (4S,5S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
CID 10672736
tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate
CID 134946078
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 11988555
tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate
CID 146032902
tert-butyl (4S)-3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 143371339
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate (CID 86596335) is tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate is CC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is JEEROHGCJCYBMR-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15-22-18(16-11-7-5-8-12-16)19(17-13-9-6-10-14-17)23(15)20(24)25-21(2,3)4/h5-14,18-19H,1-4H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 86596335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).