4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid

C18H23NO3 — CID 20738234

IUPAC4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid
SMILESCC(C)CC(=O)N1CCCC1/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H23NO3/c1-13(2)12-17(20)19-11-3-4-16(19)10-7-14-5-8-15(9-6-14)18(21)22/h5-10,13,16H,3-4,11-12H2,1-2H3,(H,21,22)/b10-7+
InChIKeyAFNVCZKCQLIQOV-JXMROGBWSA-N
MW301.39 g/mol
LogP3.44
Rot. Bonds5

About 4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid

4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid (PubChem CID 20738234) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid
PubChem CID20738234
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid
SMILESCC(C)CC(=O)N1CCCC1/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H23NO3/c1-13(2)12-17(20)19-11-3-4-16(19)10-7-14-5-8-15(9-6-14)18(21)22/h5-10,13,16H,3-4,11-12H2,1-2H3,(H,21,22)/b10-7+
InChIKeyAFNVCZKCQLIQOV-JXMROGBWSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
CID 20738231
1-[(2S)-2-ethenylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 134571035
3-methyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 110871522
4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
CID 23511879
tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
CID 68765292
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
(2S,3S)-2-methyl-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 122114574
4-[2-[(E)-2-phenylethenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674645
[2-(2-phenylethenyl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 126786794
4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid
CID 126779867
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid (CID 20738234) is 4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid is CC(C)CC(=O)N1CCCC1/C=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid?
The InChIKey is AFNVCZKCQLIQOV-JXMROGBWSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(2)12-17(20)19-11-3-4-16(19)10-7-14-5-8-15(9-6-14)18(21)22/h5-10,13,16H,3-4,11-12H2,1-2H3,(H,21,22)/b10-7+.
What are the key properties of 4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid?
4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 20738234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).