2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid

C14H15FN2O2 — CID 107118829

IUPAC2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
SMILESN#Cc1cccc(CN2CCC(CC(=O)O)C2)c1F
InChIInChI=1S/C14H15FN2O2/c15-14-11(7-16)2-1-3-12(14)9-17-5-4-10(8-17)6-13(18)19/h1-3,10H,4-6,8-9H2,(H,18,19)
InChIKeyHIXROZMJCNMDLO-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.99
Rot. Bonds4

About 2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid

2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid (PubChem CID 107118829) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
PubChem CID107118829
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
SMILESN#Cc1cccc(CN2CCC(CC(=O)O)C2)c1F
InChIInChI=1S/C14H15FN2O2/c15-14-11(7-16)2-1-3-12(14)9-17-5-4-10(8-17)6-13(18)19/h1-3,10H,4-6,8-9H2,(H,18,19)
InChIKeyHIXROZMJCNMDLO-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348
3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107119960
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-fluorobenzonitrile
CID 103912005
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
CID 103912239
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 114058142
methyl 2-[4-[(3-cyano-2-fluorophenyl)methyl]morpholin-2-yl]acetate
CID 103886154
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132
2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile
CID 103912514

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid (CID 107118829) is 2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid is N#Cc1cccc(CN2CCC(CC(=O)O)C2)c1F.
What is the InChIKey of 2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is HIXROZMJCNMDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c15-14-11(7-16)2-1-3-12(14)9-17-5-4-10(8-17)6-13(18)19/h1-3,10H,4-6,8-9H2,(H,18,19).
What are the key properties of 2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid?
2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 262.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 107118829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).