2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid

C14H15FN2O2 — CID 63289181

IUPAC2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
SMILESN#Cc1cc(F)ccc1CN1CCCC1CC(=O)O
InChIInChI=1S/C14H15FN2O2/c15-12-4-3-10(11(6-12)8-16)9-17-5-1-2-13(17)7-14(18)19/h3-4,6,13H,1-2,5,7,9H2,(H,18,19)
InChIKeyJOPSDTKRYSFVAU-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.14
Rot. Bonds4

About 2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid

2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid (PubChem CID 63289181) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
PubChem CID63289181
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
SMILESN#Cc1cc(F)ccc1CN1CCCC1CC(=O)O
InChIInChI=1S/C14H15FN2O2/c15-12-4-3-10(11(6-12)8-16)9-17-5-1-2-13(17)7-14(18)19/h3-4,6,13H,1-2,5,7,9H2,(H,18,19)
InChIKeyJOPSDTKRYSFVAU-UHFFFAOYSA-N
XLogP2.14
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
CID 113284504
2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 107701806
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 61009992
methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397792
methyl 2-[(2R)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397793
methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 99828506
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
(2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069693
4-fluoro-2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 64764855
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid (CID 63289181) is 2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid is N#Cc1cc(F)ccc1CN1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is JOPSDTKRYSFVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c15-12-4-3-10(11(6-12)8-16)9-17-5-1-2-13(17)7-14(18)19/h3-4,6,13H,1-2,5,7,9H2,(H,18,19).
What are the key properties of 2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid?
2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 262.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 63289181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).