3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

C14H18FN3O3 — CID 107324973

IUPAC3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)cc1NC(=O)CN1CCC(N)(C(=O)O)C1
InChIInChI=1S/C14H18FN3O3/c1-9-2-3-10(15)6-11(9)17-12(19)7-18-5-4-14(16,8-18)13(20)21/h2-3,6H,4-5,7-8,16H2,1H3,(H,17,19)(H,20,21)
InChIKeyABUMVFIIERJBMP-UHFFFAOYSA-N
MW295.31 g/mol
LogP0.56
Rot. Bonds4

About 3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324973) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID107324973
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)cc1NC(=O)CN1CCC(N)(C(=O)O)C1
InChIInChI=1S/C14H18FN3O3/c1-9-2-3-10(15)6-11(9)17-12(19)7-18-5-4-14(16,8-18)13(20)21/h2-3,6H,4-5,7-8,16H2,1H3,(H,17,19)(H,20,21)
InChIKeyABUMVFIIERJBMP-UHFFFAOYSA-N
XLogP0.56
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324469
3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107325039
N-(5-fluoro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 62917861
2-(1-aminocyclopentyl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 64683745
N-(5-fluoro-2-methylphenyl)-2-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 155991884
N-(5-fluoro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 51454328
N-(5-fluoro-2-methylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 18084912
2-(2-benzylsulfonyl-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 110077714
1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147604
3-amino-1-[2-(3-ethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324880
1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719829
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 1448805

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 107324973) is 3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is Cc1ccc(F)cc1NC(=O)CN1CCC(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ABUMVFIIERJBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-9-2-3-10(15)6-11(9)17-12(19)7-18-5-4-14(16,8-18)13(20)21/h2-3,6H,4-5,7-8,16H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).