benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate

C20H19N3O3 — CID 42628390

IUPACbenzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESC[C@@H](NC(=O)c1nc[nH]c1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-14(16-10-6-3-7-11-16)23-19(24)17-18(22-13-21-17)20(25)26-12-15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3,(H,21,22)(H,23,24)/t14-/m1/s1
InChIKeyYYPYIJYNYJKVMN-CQSZACIVSA-N
MW349.39 g/mol
LogP3.26
Rot. Bonds6

About benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate

benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 42628390) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID42628390
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namebenzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESC[C@@H](NC(=O)c1nc[nH]c1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-14(16-10-6-3-7-11-16)23-19(24)17-18(22-13-21-17)20(25)26-12-15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3,(H,21,22)(H,23,24)/t14-/m1/s1
InChIKeyYYPYIJYNYJKVMN-CQSZACIVSA-N
XLogP3.26
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ilp-IV-15
CID 16746610
ethyl 5-(phenylcarbamoyl)-1H-imidazole-4-carboxylate
CID 564878
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 959599
(phenylmethyl) (2S)-2-[[5-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-1H-imidazol-4-yl]carbonylamino]-4-methyl-pentanoate
CID 16746565
Ilp-IV-11
CID 16746616
Ilp-III-3
CID 24793486
ethyl 4-{[(2-methylphenyl)amino]carbonyl}-1H-imidazole-5-carboxylate
CID 572364
(2S)-2-[[4-[[(1S)-2-tert-butoxy-2-keto-1-methyl-ethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methyl-valeric acid benzyl ester
CID 16746570
Ilp-IV-38
CID 16746594
Ilp-II-109
CID 24793387
Ilp-II-60
CID 16196393

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate (CID 42628390) is benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate is C[C@@H](NC(=O)c1nc[nH]c1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is YYPYIJYNYJKVMN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14(16-10-6-3-7-11-16)23-19(24)17-18(22-13-21-17)20(25)26-12-15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3,(H,21,22)(H,23,24)/t14-/m1/s1.
What are the key properties of benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate?
benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 42628390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).