3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C18H20N4O3 — CID 124951963

IUPAC3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCc1cn(C)c([C@@H]2CCN(C(=O)Cn3c(=O)oc4ccccc43)C2)n1
InChIInChI=1S/C18H20N4O3/c1-12-9-20(2)17(19-12)13-7-8-21(10-13)16(23)11-22-14-5-3-4-6-15(14)25-18(22)24/h3-6,9,13H,7-8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyDLBCOADGOADWLJ-CYBMUJFWSA-N
MW340.38 g/mol
LogP1.65
Rot. Bonds3

About 3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 124951963) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID124951963
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCc1cn(C)c([C@@H]2CCN(C(=O)Cn3c(=O)oc4ccccc43)C2)n1
InChIInChI=1S/C18H20N4O3/c1-12-9-20(2)17(19-12)13-7-8-21(10-13)16(23)11-22-14-5-3-4-6-15(14)25-18(22)24/h3-6,9,13H,7-8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyDLBCOADGOADWLJ-CYBMUJFWSA-N
XLogP1.65
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 124974580
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 124959107
3-[2-[(3R)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 124954995
3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 79029576
2-[3-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]chromen-4-one
CID 110104889
1-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 125013817
3-[2-[3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 110104871
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
3-[2-oxo-2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 71786887
3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 124940441
3-[2-[3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 110104034
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 124977730

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 124951963) is 3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is Cc1cn(C)c([C@@H]2CCN(C(=O)Cn3c(=O)oc4ccccc43)C2)n1.
What is the InChIKey of 3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is DLBCOADGOADWLJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12-9-20(2)17(19-12)13-7-8-21(10-13)16(23)11-22-14-5-3-4-6-15(14)25-18(22)24/h3-6,9,13H,7-8,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 340.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 124951963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).