1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

C11H17FN2O4 — CID 119259173

IUPAC1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCCC(=O)NCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H17FN2O4/c1-2-3-8(15)13-6-9(16)14-5-4-11(12,7-14)10(17)18/h2-7H2,1H3,(H,13,15)(H,17,18)
InChIKeyNNJOWFFRSSNCBN-UHFFFAOYSA-N
MW260.26 g/mol
LogP-0.07
Rot. Bonds5

About 1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259173) has the molecular formula C11H17FN2O4 and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259173
Molecular FormulaC11H17FN2O4
Molecular Weight260.26 g/mol
Exact Mass260.12
IUPAC Name1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCCC(=O)NCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H17FN2O4/c1-2-3-8(15)13-6-9(16)14-5-4-11(12,7-14)10(17)18/h2-7H2,1H3,(H,13,15)(H,17,18)
InChIKeyNNJOWFFRSSNCBN-UHFFFAOYSA-N
XLogP-0.07
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529560
3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120529785
1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259609
1-[2-[(2-aminoacetyl)amino]acetyl]-4-propylpiperidine-4-carboxylic acid
CID 63126073
1-[2-(3,3-dimethylbutanoylamino)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257255
3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid
CID 115731688
1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529820
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]butanamide
CID 87010279
1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688249
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258940
N-[2-(azepan-1-yl)-2-oxoethyl]pentanamide
CID 112995931

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119259173) is 1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is CCCC(=O)NCC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is NNJOWFFRSSNCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O4/c1-2-3-8(15)13-6-9(16)14-5-4-11(12,7-14)10(17)18/h2-7H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 260.26 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).