1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid

C16H19FN2O4 — CID 119259609

IUPAC1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(NCCCC(=O)N1CCC(F)(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H19FN2O4/c17-16(15(22)23)8-10-19(11-16)13(20)7-4-9-18-14(21)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,18,21)(H,22,23)
InChIKeyFMDJSUBFEWZWQX-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.22
Rot. Bonds6

About 1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259609) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is 1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259609
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(NCCCC(=O)N1CCC(F)(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H19FN2O4/c17-16(15(22)23)8-10-19(11-16)13(20)7-4-9-18-14(21)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,18,21)(H,22,23)
InChIKeyFMDJSUBFEWZWQX-UHFFFAOYSA-N
XLogP1.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120529785
3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258328
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
N-[4-(4-benzamidopiperidin-1-yl)-4-oxobutyl]benzamide
CID 34423868
N-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]benzamide
CID 111561014
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide
CID 119418551
N-[4-(2-methylmorpholin-4-yl)-4-oxobutyl]benzamide
CID 51296252
N-[4-oxo-4-[4-(2-phenylethyl)piperazin-1-yl]butyl]benzamide
CID 31952128
3-fluoro-1-[4-(3-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119257990
N-(4-oxopentyl)benzamide
CID 10798281
N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 17154515
1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258201

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259609) is 1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(NCCCC(=O)N1CCC(F)(C(=O)O)C1)c1ccccc1.
What is the InChIKey of 1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is FMDJSUBFEWZWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4/c17-16(15(22)23)8-10-19(11-16)13(20)7-4-9-18-14(21)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,18,21)(H,22,23).
What are the key properties of 1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 322.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).