(2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C13H13BrF3NO2 — CID 174160411

IUPAC(2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C13H13BrF3NO2/c14-10-4-1-3-9(13(15,16)17)8(10)7-18-6-2-5-11(18)12(19)20/h1,3-4,11H,2,5-7H2,(H,19,20)/t11-/m0/s1
InChIKeyQKOMUBXMBVRMHH-NSHDSACASA-N
MW352.15 g/mol
LogP3.52
Rot. Bonds3

About (2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 174160411) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is (2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID174160411
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name(2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C13H13BrF3NO2/c14-10-4-1-3-9(13(15,16)17)8(10)7-18-6-2-5-11(18)12(19)20/h1,3-4,11H,2,5-7H2,(H,19,20)/t11-/m0/s1
InChIKeyQKOMUBXMBVRMHH-NSHDSACASA-N
XLogP3.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 174160411) is (2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1c(Br)cccc1C(F)(F)F.
What is the InChIKey of (2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QKOMUBXMBVRMHH-NSHDSACASA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c14-10-4-1-3-9(13(15,16)17)8(10)7-18-6-2-5-11(18)12(19)20/h1,3-4,11H,2,5-7H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 352.15 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174160411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).