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

C18H17F2NO3 — CID 119909233

IUPAC1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1ccc(Oc2ccccc2F)c(F)c1
InChIInChI=1S/C18H17F2NO3/c19-13-4-1-2-6-16(13)24-17-8-7-12(10-14(17)20)11-21-9-3-5-15(21)18(22)23/h1-2,4,6-8,10,15H,3,5,9,11H2,(H,22,23)
InChIKeyVWSXUJUSWKJLKP-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.81
Rot. Bonds5

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

1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 119909233) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID119909233
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1ccc(Oc2ccccc2F)c(F)c1
InChIInChI=1S/C18H17F2NO3/c19-13-4-1-2-6-16(13)24-17-8-7-12(10-14(17)20)11-21-9-3-5-15(21)18(22)23/h1-2,4,6-8,10,15H,3,5,9,11H2,(H,22,23)
InChIKeyVWSXUJUSWKJLKP-UHFFFAOYSA-N
XLogP3.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
(2S)-1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038883
(2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038828
1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 154838099
1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909139
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 158650976
(2S)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038870
(2R)-1-[[4-(3,5-difluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038234
(2R)-1-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038447
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036441

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 119909233) is 1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1Cc1ccc(Oc2ccccc2F)c(F)c1.
What is the InChIKey of 1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VWSXUJUSWKJLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c19-13-4-1-2-6-16(13)24-17-8-7-12(10-14(17)20)11-21-9-3-5-15(21)18(22)23/h1-2,4,6-8,10,15H,3,5,9,11H2,(H,22,23).
What are the key properties of 1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 333.33 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119909233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).