2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid

C12H14FNO3 — CID 153409461

IUPAC2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1ccc(CO)c(F)c1
InChIInChI=1S/C12H14FNO3/c13-10-6-8(3-4-9(10)7-15)11-2-1-5-14(11)12(16)17/h3-4,6,11,15H,1-2,5,7H2,(H,16,17)
InChIKeyXFCCTDGBKLYFIR-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.13
Rot. Bonds2

About 2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid

2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid (PubChem CID 153409461) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid
PubChem CID153409461
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1ccc(CO)c(F)c1
InChIInChI=1S/C12H14FNO3/c13-10-6-8(3-4-9(10)7-15)11-2-1-5-14(11)12(16)17/h3-4,6,11,15H,1-2,5,7H2,(H,16,17)
InChIKeyXFCCTDGBKLYFIR-UHFFFAOYSA-N
XLogP2.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 11310975
2-[2-(4-Fluorophenyl)pyrrolidin-1-yl]-1-(4-methylphenyl)ethanol
CID 71870164
3-[(R)-[4-(3,6-dihydro-2H-pyran-4-yl)-3-fluorophenyl]-hydroxymethyl]-1,3-oxazolidin-2-one
CID 53871207
3-[(R)-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-hydroxymethyl]-1,3-oxazolidin-2-one
CID 54450857
(2R)-4-(3-fluorophenyl)-4-hydroxy-2-methylpyrrolidine-1-carboxylic acid
CID 57167805
(2R)-4-hydroxy-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid
CID 57278905
tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methyl-carbamate
CID 58070399
Tert-butyl 2-(2,5-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
CID 58335834
tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate
CID 58580630
Tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 58580880
tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 58581014
tert-butyl (2S,4R)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-methylpyrrolidine-1-carboxylate
CID 58581152

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid (CID 153409461) is 2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1c1ccc(CO)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XFCCTDGBKLYFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-10-6-8(3-4-9(10)7-15)11-2-1-5-14(11)12(16)17/h3-4,6,11,15H,1-2,5,7H2,(H,16,17).
What are the key properties of 2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid?
2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 153409461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).