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

C25H27F5N2O4 — CID 158650976

IUPAC(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1ccc(F)c(F)c1.O=C(O)[C@@H]1CCCN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2.C12H13F2NO2/c14-13(15,16)10-5-2-1-4-9(10)8-17-7-3-6-11(17)12(18)19;13-9-4-3-8(6-10(9)14)7-15-5-1-2-11(15)12(16)17/h1-2,4-5,11H,3,6-8H2,(H,18,19);3-4,6,11H,1-2,5,7H2,(H,16,17)/t2*11-/m00/s1
InChIKeyIBNYNXOVLAMNTO-QHUNOZLZSA-N
MW514.49 g/mol
LogP4.77
Rot. Bonds6

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

(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 158650976) has the molecular formula C25H27F5N2O4 and a molecular weight of 514.49 g/mol. Its IUPAC name is (2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID158650976
Molecular FormulaC25H27F5N2O4
Molecular Weight514.49 g/mol
Exact Mass514.19
IUPAC Name(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1ccc(F)c(F)c1.O=C(O)[C@@H]1CCCN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2.C12H13F2NO2/c14-13(15,16)10-5-2-1-4-9(10)8-17-7-3-6-11(17)12(18)19;13-9-4-3-8(6-10(9)14)7-15-5-1-2-11(15)12(16)17/h1-2,4-5,11H,3,6-8H2,(H,18,19);3-4,6,11H,1-2,5,7H2,(H,16,17)/t2*11-/m00/s1
InChIKeyIBNYNXOVLAMNTO-QHUNOZLZSA-N
XLogP4.77
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3958537
(2S)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038870
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
(2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038828
(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 129395291
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide
CID 95146043
1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 119909233
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82905294
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 158650976) is (2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1ccc(F)c(F)c1.O=C(O)[C@@H]1CCCN1Cc1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IBNYNXOVLAMNTO-QHUNOZLZSA-N. The full InChI is InChI=1S/C13H14F3NO2.C12H13F2NO2/c14-13(15,16)10-5-2-1-4-9(10)8-17-7-3-6-11(17)12(18)19;13-9-4-3-8(6-10(9)14)7-15-5-1-2-11(15)12(16)17/h1-2,4-5,11H,3,6-8H2,(H,18,19);3-4,6,11H,1-2,5,7H2,(H,16,17)/t2*11-/m00/s1.
What are the key properties of (2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 514.49 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158650976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).