2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid

C13H16FNO3 — CID 107701806

IUPAC2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cc1cc(F)ccc1O
InChIInChI=1S/C13H16FNO3/c14-10-3-4-12(16)9(6-10)8-15-5-1-2-11(15)7-13(17)18/h3-4,6,11,16H,1-2,5,7-8H2,(H,17,18)
InChIKeySPZNESFMTNUPLB-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.97
Rot. Bonds4

About 2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid

2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid (PubChem CID 107701806) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
PubChem CID107701806
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cc1cc(F)ccc1O
InChIInChI=1S/C13H16FNO3/c14-10-3-4-12(16)9(6-10)8-15-5-1-2-11(15)7-13(17)18/h3-4,6,11,16H,1-2,5,7-8H2,(H,17,18)
InChIKeySPZNESFMTNUPLB-UHFFFAOYSA-N
XLogP1.97
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 63289181
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
2-[1-[(6-fluoroquinolin-8-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 61371323
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
2-[(2-ethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107907513
3-[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62215995
1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one
CID 79559683
2-[1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 65067754
2-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61371710
3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 105372416
methyl 2-[(2R)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397793
methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397792

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid (CID 107701806) is 2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1Cc1cc(F)ccc1O.
What is the InChIKey of 2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is SPZNESFMTNUPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-10-3-4-12(16)9(6-10)8-15-5-1-2-11(15)7-13(17)18/h3-4,6,11,16H,1-2,5,7-8H2,(H,17,18).
What are the key properties of 2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid?
2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 253.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 107701806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).