1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid

C17H20ClFN2O4 — CID 119259088

IUPAC1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C17H20ClFN2O4/c1-10(2)13(20-14(22)11-5-3-4-6-12(11)18)15(23)21-8-7-17(19,9-21)16(24)25/h3-6,10,13H,7-9H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyULMBNWHZKUQYAC-UHFFFAOYSA-N
MW370.81 g/mol
LogP2.12
Rot. Bonds5

About 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259088) has the molecular formula C17H20ClFN2O4 and a molecular weight of 370.81 g/mol. Its IUPAC name is 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259088
Molecular FormulaC17H20ClFN2O4
Molecular Weight370.81 g/mol
Exact Mass370.11
IUPAC Name1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C17H20ClFN2O4/c1-10(2)13(20-14(22)11-5-3-4-6-12(11)18)15(23)21-8-7-17(19,9-21)16(24)25/h3-6,10,13H,7-9H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyULMBNWHZKUQYAC-UHFFFAOYSA-N
XLogP2.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251591
3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
CID 119258876
1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258110
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 154740475
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 85498372
2-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119544388
2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 87029935
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
CID 120747645
1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258259
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 51159672

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119259088) is 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is ULMBNWHZKUQYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O4/c1-10(2)13(20-14(22)11-5-3-4-6-12(11)18)15(23)21-8-7-17(19,9-21)16(24)25/h3-6,10,13H,7-9H2,1-2H3,(H,20,22)(H,24,25).
What are the key properties of 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 370.81 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).