1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

C17H21FN2O4 — CID 119258935

IUPAC1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(=O)NC(CC(=O)N1CCC(F)(C(=O)O)C1)c1ccc(C)cc1
InChIInChI=1S/C17H21FN2O4/c1-11-3-5-13(6-4-11)14(19-12(2)21)9-15(22)20-8-7-17(18,10-20)16(23)24/h3-6,14H,7-10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyQSCZCEYXIOUSMU-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.59
Rot. Bonds5

About 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258935) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258935
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(=O)NC(CC(=O)N1CCC(F)(C(=O)O)C1)c1ccc(C)cc1
InChIInChI=1S/C17H21FN2O4/c1-11-3-5-13(6-4-11)14(19-12(2)21)9-15(22)20-8-7-17(18,10-20)16(23)24/h3-6,14H,7-10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyQSCZCEYXIOUSMU-UHFFFAOYSA-N
XLogP1.59
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-acetamido-3-phenylpropanoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251493
N-[3-(4-hydroxypiperidin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 110883945
N-[1-(4-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 51194749
N-[3-(4-benzhydrylpiperazin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 85475091
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
2-[4-[3-acetamido-3-(4-methylphenyl)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 78805058
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 119546172
(3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951262
N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 30136874
1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259141
N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 78850066
1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide
CID 86985211

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258935) is 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is CC(=O)NC(CC(=O)N1CCC(F)(C(=O)O)C1)c1ccc(C)cc1.
What is the InChIKey of 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is QSCZCEYXIOUSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-11-3-5-13(6-4-11)14(19-12(2)21)9-15(22)20-8-7-17(18,10-20)16(23)24/h3-6,14H,7-10H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).