benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate

C25H27N3O5 — CID 59292287

IUPACbenzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
SMILESCCOC(=O)c1[nH]c(=O)n(C2CCCN(C(=O)OCc3ccccc3)C2)c1-c1ccccc1
InChIInChI=1S/C25H27N3O5/c1-2-32-23(29)21-22(19-12-7-4-8-13-19)28(24(30)26-21)20-14-9-15-27(16-20)25(31)33-17-18-10-5-3-6-11-18/h3-8,10-13,20H,2,9,14-17H2,1H3,(H,26,30)
InChIKeyJPCRONMXOOWHCK-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.99
Rot. Bonds6

About benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate

benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate (PubChem CID 59292287) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
PubChem CID59292287
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Namebenzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
SMILESCCOC(=O)c1[nH]c(=O)n(C2CCCN(C(=O)OCc3ccccc3)C2)c1-c1ccccc1
InChIInChI=1S/C25H27N3O5/c1-2-32-23(29)21-22(19-12-7-4-8-13-19)28(24(30)26-21)20-14-9-15-27(16-20)25(31)33-17-18-10-5-3-6-11-18/h3-8,10-13,20H,2,9,14-17H2,1H3,(H,26,30)
InChIKeyJPCRONMXOOWHCK-UHFFFAOYSA-N
XLogP3.99
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid
CID 66829880
tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid
CID 158763138
3-[2-oxo-4-phenyl-5-(piperazine-1-carbonyl)-1H-imidazol-3-yl]piperidine-1-carboxylic acid
CID 91352204
tert-butyl 4-[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 59292588
benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 138622025
benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 97170796
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate
CID 68634850
[(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 25192945
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate (CID 59292287) is benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate is CCOC(=O)c1[nH]c(=O)n(C2CCCN(C(=O)OCc3ccccc3)C2)c1-c1ccccc1.
What is the InChIKey of benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?
The InChIKey is JPCRONMXOOWHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-2-32-23(29)21-22(19-12-7-4-8-13-19)28(24(30)26-21)20-14-9-15-27(16-20)25(31)33-17-18-10-5-3-6-11-18/h3-8,10-13,20H,2,9,14-17H2,1H3,(H,26,30).
What are the key properties of benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?
benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59292287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).