3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid

C13H14FN3O2 — CID 107324750

IUPAC3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cccc(CN2CCC(N)(C(=O)O)C2)c1F
InChIInChI=1S/C13H14FN3O2/c14-11-9(6-15)2-1-3-10(11)7-17-5-4-13(16,8-17)12(18)19/h1-3H,4-5,7-8,16H2,(H,18,19)
InChIKeyXNMRGMHUQARGBG-UHFFFAOYSA-N
MW263.27 g/mol
LogP0.69
Rot. Bonds3

About 3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid

3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324750) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID107324750
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cccc(CN2CCC(N)(C(=O)O)C2)c1F
InChIInChI=1S/C13H14FN3O2/c14-11-9(6-15)2-1-3-10(11)7-17-5-4-13(16,8-17)12(18)19/h1-3H,4-5,7-8,16H2,(H,18,19)
InChIKeyXNMRGMHUQARGBG-UHFFFAOYSA-N
XLogP0.69
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324318
3-amino-1-[[5-(2-cyanophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56719656
3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320977
2-fluoro-3-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 107119035
2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 107118829
3-amino-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321153
3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321493
3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324895
3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile
CID 103912390
3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324709
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876
3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321335

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid (CID 107324750) is 3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid is N#Cc1cccc(CN2CCC(N)(C(=O)O)C2)c1F.
What is the InChIKey of 3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XNMRGMHUQARGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c14-11-9(6-15)2-1-3-10(11)7-17-5-4-13(16,8-17)12(18)19/h1-3H,4-5,7-8,16H2,(H,18,19).
What are the key properties of 3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).