ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate

C19H23N3O6 — CID 9193739

IUPACethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)C1
InChIInChI=1S/C19H23N3O6/c1-3-28-18(25)13-5-4-10-20(11-13)12-21-16(23)17(24)22(19(21)26)14-6-8-15(27-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3/t13-/m0/s1
InChIKeyZYCBFHONMSXDAK-ZDUSSCGKSA-N
MW389.41 g/mol
LogP1.22
Rot. Bonds6

About ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate

ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate (PubChem CID 9193739) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate
PubChem CID9193739
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Nameethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)C1
InChIInChI=1S/C19H23N3O6/c1-3-28-18(25)13-5-4-10-20(11-13)12-21-16(23)17(24)22(19(21)26)14-6-8-15(27-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3/t13-/m0/s1
InChIKeyZYCBFHONMSXDAK-ZDUSSCGKSA-N
XLogP1.22
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
1-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 9193558
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
ethyl 1-[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 6459232
ethyl 1-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]piperidine-3-carboxylate;hydrochloride
CID 159114747
ethyl (3R)-1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperidine-3-carboxylate
CID 26201452
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate
CID 9193743
ethyl 1-[2-[(4-hydroxyphenyl)-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylate
CID 10553968
ethyl (3S)-1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylate
CID 36795920
ethyl 1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylate
CID 42926003
2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 8597411

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate (CID 9193739) is ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)C1.
What is the InChIKey of ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate?
The InChIKey is ZYCBFHONMSXDAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-3-28-18(25)13-5-4-10-20(11-13)12-21-16(23)17(24)22(19(21)26)14-6-8-15(27-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 9193739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).