3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid

C18H23FN2O4 — CID 119258876

IUPAC3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(C(=O)NC(C(=O)N2CCC(F)(C(=O)O)C2)C(C)C)c1
InChIInChI=1S/C18H23FN2O4/c1-11(2)14(20-15(22)13-6-4-5-12(3)9-13)16(23)21-8-7-18(19,10-21)17(24)25/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,20,22)(H,24,25)
InChIKeyZBYQIJWJQUIJKO-UHFFFAOYSA-N
MW350.39 g/mol
LogP1.77
Rot. Bonds5

About 3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258876) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119258876
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(C(=O)NC(C(=O)N2CCC(F)(C(=O)O)C2)C(C)C)c1
InChIInChI=1S/C18H23FN2O4/c1-11(2)14(20-15(22)13-6-4-5-12(3)9-13)16(23)21-8-7-18(19,10-21)17(24)25/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,20,22)(H,24,25)
InChIKeyZBYQIJWJQUIJKO-UHFFFAOYSA-N
XLogP1.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259088
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
3-methyl-N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 51149588
3-methyl-N-[3-methyl-1-oxo-1-(2-oxo-1-phenyl-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]benzamide
CID 118417206
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689
N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31611312
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 2109061
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 24537442
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119483760
N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 118417473
N-[1-[1-(2-chlorophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 118417441
1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258730

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid (CID 119258876) is 3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid is Cc1cccc(C(=O)NC(C(=O)N2CCC(F)(C(=O)O)C2)C(C)C)c1.
What is the InChIKey of 3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZBYQIJWJQUIJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-11(2)14(20-15(22)13-6-4-5-12(3)9-13)16(23)21-8-7-18(19,10-21)17(24)25/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,20,22)(H,24,25).
What are the key properties of 3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 350.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).