1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid

C13H13FN2O2 — CID 63289430

IUPAC1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(F)ccc1CN1CCC(C(=O)O)C1
InChIInChI=1S/C13H13FN2O2/c14-12-2-1-9(11(5-12)6-15)7-16-4-3-10(8-16)13(17)18/h1-2,5,10H,3-4,7-8H2,(H,17,18)
InChIKeySCESTKVQVZLBHY-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.60
Rot. Bonds3

About 1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid

1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 63289430) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID63289430
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(F)ccc1CN1CCC(C(=O)O)C1
InChIInChI=1S/C13H13FN2O2/c14-12-2-1-9(11(5-12)6-15)7-16-4-3-10(8-16)13(17)18/h1-2,5,10H,3-4,7-8H2,(H,17,18)
InChIKeySCESTKVQVZLBHY-UHFFFAOYSA-N
XLogP1.60
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile
CID 79868700
5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile
CID 55170778
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
1-[(4-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 178133859
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82015860
1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63289555
2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 63289181
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-5-fluorobenzonitrile
CID 81108061
5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile
CID 97236443
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid (CID 63289430) is 1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid is N#Cc1cc(F)ccc1CN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SCESTKVQVZLBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-12-2-1-9(11(5-12)6-15)7-16-4-3-10(8-16)13(17)18/h1-2,5,10H,3-4,7-8H2,(H,17,18).
What are the key properties of 1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 248.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63289430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).