(2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid

C25H23F2NO3 — CID 58293916

IUPAC(2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C25H23F2NO3/c26-20-8-11-22(23(27)14-20)19-6-9-21(10-7-19)31-16-18-4-1-3-17(13-18)15-28-12-2-5-24(28)25(29)30/h1,3-4,6-11,13-14,24H,2,5,12,15-16H2,(H,29,30)/t24-/m0/s1
InChIKeyRNXUUBOBFGOJBJ-DEOSSOPVSA-N
MW423.46 g/mol
LogP5.26
Rot. Bonds7

About (2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 58293916) has the molecular formula C25H23F2NO3 and a molecular weight of 423.46 g/mol. Its IUPAC name is (2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID58293916
Molecular FormulaC25H23F2NO3
Molecular Weight423.46 g/mol
Exact Mass423.16
IUPAC Name(2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C25H23F2NO3/c26-20-8-11-22(23(27)14-20)19-6-9-21(10-7-19)31-16-18-4-1-3-17(13-18)15-28-12-2-5-24(28)25(29)30/h1,3-4,6-11,13-14,24H,2,5,12,15-16H2,(H,29,30)/t24-/m0/s1
InChIKeyRNXUUBOBFGOJBJ-DEOSSOPVSA-N
XLogP5.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 67150374
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
CID 67150363
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
(2R)-1-[[4-(3,5-difluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038234
(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565705
1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 119909233
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
(2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119365906
1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 91843758

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 58293916) is (2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of (2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RNXUUBOBFGOJBJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23F2NO3/c26-20-8-11-22(23(27)14-20)19-6-9-21(10-7-19)31-16-18-4-1-3-17(13-18)15-28-12-2-5-24(28)25(29)30/h1,3-4,6-11,13-14,24H,2,5,12,15-16H2,(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 423.46 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58293916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).