methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H21N3O5 — CID 7994177

IUPACmethyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)c1C
InChIInChI=1S/C20H21N3O5/c1-11-16(19(26)28-3)12(2)21-17(11)15(24)10-23-18(25)14(22-20(23)27)9-13-7-5-4-6-8-13/h4-8,14,21H,9-10H2,1-3H3,(H,22,27)/t14-/m1/s1
InChIKeyCZWJVSTUQMEACN-CQSZACIVSA-N
MW383.40 g/mol
LogP1.76
Rot. Bonds6

About methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7994177) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7994177
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Namemethyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)c1C
InChIInChI=1S/C20H21N3O5/c1-11-16(19(26)28-3)12(2)21-17(11)15(24)10-23-18(25)14(22-20(23)27)9-13-7-5-4-6-8-13/h4-8,14,21H,9-10H2,1-3H3,(H,22,27)/t14-/m1/s1
InChIKeyCZWJVSTUQMEACN-CQSZACIVSA-N
XLogP1.76
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7994175
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141
methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 5149585
methyl 2,4-dimethyl-5-[2-(2-phenylpyrrolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 18137779
methyl 2,4-dimethyl-5-[2-[(2S)-2-phenylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 41456256
benzyl-ethyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
CID 8533516
(5S)-5-benzyl-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4-dione
CID 2102714
2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 51864031
methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17396231
methyl 2,4-dimethyl-5-(phenylmethoxycarbamoyl)-1H-pyrrole-3-carboxylate
CID 17426403
2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55320779

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7994177) is methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)c1C.
What is the InChIKey of methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is CZWJVSTUQMEACN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-11-16(19(26)28-3)12(2)21-17(11)15(24)10-23-18(25)14(22-20(23)27)9-13-7-5-4-6-8-13/h4-8,14,21H,9-10H2,1-3H3,(H,22,27)/t14-/m1/s1.
What are the key properties of methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7994177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).