1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid

C22H25NO3 — CID 119257616

IUPAC1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CC(Cc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H25NO3/c1-22(21(25)26)12-13-23(16-22)20(24)15-19(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3,(H,25,26)
InChIKeyBGOYHPIXCHHSDV-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.73
Rot. Bonds6

About 1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257616) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257616
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CC(Cc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H25NO3/c1-22(21(25)26)12-13-23(16-22)20(24)15-19(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3,(H,25,26)
InChIKeyBGOYHPIXCHHSDV-UHFFFAOYSA-N
XLogP3.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
CID 120809772
3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119256999
1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256443
(3R)-1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695120
1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529295
(3R)-1-[(3S)-3-(2-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686206
1-(2-benzamido-3-phenylpropanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256449
(3S)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124688292
(3S)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686012
(3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid
CID 119174340
(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686852
(3R)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686007

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 119257616) is 1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CC(Cc2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BGOYHPIXCHHSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-22(21(25)26)12-13-23(16-22)20(24)15-19(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3,(H,25,26).
What are the key properties of 1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 351.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).