ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate

C22H23N3O3 — CID 40773738

IUPACethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21
InChIInChI=1S/C22H23N3O3/c1-3-28-21(27)14-25-19-7-5-4-6-18(19)23-22(25)16-12-20(26)24(13-16)17-10-8-15(2)9-11-17/h4-11,16H,3,12-14H2,1-2H3/t16-/m1/s1
InChIKeyOTBQZFPJYPYVBZ-MRXNPFEDSA-N
MW377.44 g/mol
LogP3.43
Rot. Bonds5

About ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate

ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate (PubChem CID 40773738) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
PubChem CID40773738
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Nameethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21
InChIInChI=1S/C22H23N3O3/c1-3-28-21(27)14-25-19-7-5-4-6-18(19)23-22(25)16-12-20(26)24(13-16)17-10-8-15(2)9-11-17/h4-11,16H,3,12-14H2,1-2H3/t16-/m1/s1
InChIKeyOTBQZFPJYPYVBZ-MRXNPFEDSA-N
XLogP3.43
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
CID 40841172
N,N-diethyl-2-[2-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetamide
CID 17004510
ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
CID 17005883
N-methyl-2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N-phenylacetamide
CID 40841158
N-methyl-2-[2-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N-phenylacetamide
CID 40841159
(4R)-1-(4-methylphenyl)-4-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 42387146
2-[2-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 42387139
1-(4-methylphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 3841215
(4R)-1-(4-methylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40504930
(4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
CID 94371555
ethyl 2-[2-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
CID 40698686
N,N-diethyl-2-[2-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetamide
CID 17005010

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate (CID 40773738) is ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate is CCOC(=O)Cn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21.
What is the InChIKey of ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate?
The InChIKey is OTBQZFPJYPYVBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-28-21(27)14-25-19-7-5-4-6-18(19)23-22(25)16-12-20(26)24(13-16)17-10-8-15(2)9-11-17/h4-11,16H,3,12-14H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate?
ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate has a molecular weight of 377.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 40773738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).