benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate

C19H20N2O2 — CID 132576889

IUPACbenzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate
SMILESC[C@@]1(C(=O)OCc2ccccc2)NC=N[C@@]1(C)c1ccccc1
InChIInChI=1S/C19H20N2O2/c1-18(16-11-7-4-8-12-16)19(2,21-14-20-18)17(22)23-13-15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H,20,21)/t18-,19-/m0/s1
InChIKeyBSJLVWMFVIPDQK-OALUTQOASA-N
MW308.38 g/mol
LogP3.04
Rot. Bonds4

About benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate

benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate (PubChem CID 132576889) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate
PubChem CID132576889
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Namebenzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate
SMILESC[C@@]1(C(=O)OCc2ccccc2)NC=N[C@@]1(C)c1ccccc1
InChIInChI=1S/C19H20N2O2/c1-18(16-11-7-4-8-12-16)19(2,21-14-20-18)17(22)23-13-15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H,20,21)/t18-,19-/m0/s1
InChIKeyBSJLVWMFVIPDQK-OALUTQOASA-N
XLogP3.04
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4R,5S)-4,5-dimethyl-4-(4-methylphenyl)-1H-imidazole-5-carboxylate
CID 101794074
benzhydryl (4R,5S)-5-methyl-5-phenyl-1,4-dihydroimidazole-4-carboxylate
CID 101879932
benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate
CID 134949617
tert-butyl (4S,5R)-4-(4-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate
CID 132576893
tert-butyl (4S,5R)-4-(2-fluorophenyl)-4,5-dimethyl-1H-imidazole-5-carboxylate
CID 132576896
3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate
CID 10254616
Methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-1,4-dihydroimidazole-5-carboxylate
CID 10385177
Methyl 5-phenyl-1,4-dihydroimidazole-5-carboxylate
CID 54045656
Benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
[3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate
CID 66806629
benzyl (2S)-2,3-diamino-2-phenylpropanoate
CID 67684832
benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate
CID 67771677

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate?
The IUPAC name of benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate (CID 132576889) is benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate?
The canonical SMILES for benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate is C[C@@]1(C(=O)OCc2ccccc2)NC=N[C@@]1(C)c1ccccc1.
What is the InChIKey of benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate?
The InChIKey is BSJLVWMFVIPDQK-OALUTQOASA-N. The full InChI is InChI=1S/C19H20N2O2/c1-18(16-11-7-4-8-12-16)19(2,21-14-20-18)17(22)23-13-15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H,20,21)/t18-,19-/m0/s1.
What are the key properties of benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate?
benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 132576889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).