3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid

C14H14F2N2O4 — CID 120529785

IUPAC3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCC(=O)N1CCC(F)(C(=O)O)C1)c1cccc(F)c1
InChIInChI=1S/C14H14F2N2O4/c15-10-3-1-2-9(6-10)12(20)17-7-11(19)18-5-4-14(16,8-18)13(21)22/h1-3,6H,4-5,7-8H2,(H,17,20)(H,21,22)
InChIKeyFZVYBGJCTDLOLU-UHFFFAOYSA-N
MW312.27 g/mol
LogP0.58
Rot. Bonds4

About 3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120529785) has the molecular formula C14H14F2N2O4 and a molecular weight of 312.27 g/mol. Its IUPAC name is 3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120529785
Molecular FormulaC14H14F2N2O4
Molecular Weight312.27 g/mol
Exact Mass312.09
IUPAC Name3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCC(=O)N1CCC(F)(C(=O)O)C1)c1cccc(F)c1
InChIInChI=1S/C14H14F2N2O4/c15-10-3-1-2-9(6-10)12(20)17-7-11(19)18-5-4-14(16,8-18)13(21)22/h1-3,6H,4-5,7-8H2,(H,17,20)(H,21,22)
InChIKeyFZVYBGJCTDLOLU-UHFFFAOYSA-N
XLogP0.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-3-fluorobenzamide
CID 43057717
1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259609
3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454984
3-fluoro-1-[4-(3-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119257990
3-fluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 66261045
N-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 38480247
1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529242
1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250956
3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide
CID 97259921
3-fluoro-1-[2-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119259491
3-fluoro-1-[1-(3-fluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119259632
3-fluoro-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]benzamide
CID 112994563

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid (CID 120529785) is 3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid is O=C(NCC(=O)N1CCC(F)(C(=O)O)C1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FZVYBGJCTDLOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O4/c15-10-3-1-2-9(6-10)12(20)17-7-11(19)18-5-4-14(16,8-18)13(21)22/h1-3,6H,4-5,7-8H2,(H,17,20)(H,21,22).
What are the key properties of 3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 312.27 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).