2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid

C19H23N3O3 — CID 166303751

IUPAC2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1(C)CC(CC(=O)O)CN1C(=O)c1cccc(Cn2ccnc2)c1
InChIInChI=1S/C19H23N3O3/c1-19(2)10-15(9-17(23)24)12-22(19)18(25)16-5-3-4-14(8-16)11-21-7-6-20-13-21/h3-8,13,15H,9-12H2,1-2H3,(H,23,24)
InChIKeyNBMJHGYWABSQRE-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.65
Rot. Bonds5

About 2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid

2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid (PubChem CID 166303751) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid
PubChem CID166303751
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1(C)CC(CC(=O)O)CN1C(=O)c1cccc(Cn2ccnc2)c1
InChIInChI=1S/C19H23N3O3/c1-19(2)10-15(9-17(23)24)12-22(19)18(25)16-5-3-4-14(8-16)11-21-7-6-20-13-21/h3-8,13,15H,9-12H2,1-2H3,(H,23,24)
InChIKeyNBMJHGYWABSQRE-UHFFFAOYSA-N
XLogP2.65
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(imidazol-1-ylmethyl)benzoate
CID 7219979
(5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
CID 129457134
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 128984884
3-(imidazol-1-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)benzamide
CID 154775636
(1S,5S)-N-[3-(imidazol-1-ylmethyl)phenyl]-1-methyl-2-azabicyclo[3.2.0]heptane-2-carboxamide
CID 155959241
[(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 110148038
2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid
CID 43698229
[3-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 125015528
[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 129455816
[3-(imidazol-1-ylmethyl)phenyl]-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110150633
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide
CID 122157429
[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 125003401

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid (CID 166303751) is 2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid is CC1(C)CC(CC(=O)O)CN1C(=O)c1cccc(Cn2ccnc2)c1.
What is the InChIKey of 2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The InChIKey is NBMJHGYWABSQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2)10-15(9-17(23)24)12-22(19)18(25)16-5-3-4-14(8-16)11-21-7-6-20-13-21/h3-8,13,15H,9-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid?
2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid has a molecular weight of 341.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 166303751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).