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

C15H20N2O2 — CID 11379951

IUPACmethyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)NC=N[C@@H]1C(C)(C)C
InChIInChI=1S/C15H20N2O2/c1-14(2,3)12-15(13(18)19-4,17-10-16-12)11-8-6-5-7-9-11/h5-10,12H,1-4H3,(H,16,17)/t12-,15+/m1/s1
InChIKeyYXIULKCZLBFNHP-DOMZBBRYSA-N
MW260.34 g/mol
LogP2.10
Rot. Bonds2

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

methyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate (PubChem CID 11379951) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate
PubChem CID11379951
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)NC=N[C@@H]1C(C)(C)C
InChIInChI=1S/C15H20N2O2/c1-14(2,3)12-15(13(18)19-4,17-10-16-12)11-8-6-5-7-9-11/h5-10,12H,1-4H3,(H,16,17)/t12-,15+/m1/s1
InChIKeyYXIULKCZLBFNHP-DOMZBBRYSA-N
XLogP2.10
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R,5R)-2,4,5-triphenyl-1,4-dihydroimidazole-5-carboxylate
CID 44591644
2-[1-(3,5-Difluorophenylacetamido)ethyl]-4-methoxycarbonyl-4-phenyl-2-imidazoline
CID 10431156
methyl (4R,5S)-5-phenyl-3,4-di(propan-2-yl)-4H-imidazole-5-carboxylate
CID 101758749
methyl (4R,5S)-4,5-dimethyl-4-(4-methylphenyl)-1H-imidazole-5-carboxylate
CID 101794074
methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate
CID 102079666
Methyl 1-butyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 135041040
Methyl 2-[2-(dimethylamino)ethylamino]-2-(2-fluorophenyl)propanoate
CID 54894752
Methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate
CID 54894800
Methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)propanoate
CID 54895086
Methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate
CID 61002624
Methyl 2-(methylamino)-3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanoate
CID 61911996
Methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)butanoate
CID 114871980

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate?
The IUPAC name of methyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate (CID 11379951) is methyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate.
What is the SMILES notation for methyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate?
The canonical SMILES for methyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate is COC(=O)[C@@]1(c2ccccc2)NC=N[C@@H]1C(C)(C)C.
What is the InChIKey of methyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate?
The InChIKey is YXIULKCZLBFNHP-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-14(2,3)12-15(13(18)19-4,17-10-16-12)11-8-6-5-7-9-11/h5-10,12H,1-4H3,(H,16,17)/t12-,15+/m1/s1.
What are the key properties of methyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate?
methyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-4-tert-butyl-5-phenyl-1,4-dihydroimidazole-5-carboxylate is sourced from PubChem (CID 11379951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).