(3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H12BrF3N2O2 — CID 125425847

IUPAC(3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@]1(C(F)(F)F)CNC[C@H]1Cc1ccc(Br)cn1
InChIInChI=1S/C12H12BrF3N2O2/c13-8-1-2-9(18-5-8)3-7-4-17-6-11(7,10(19)20)12(14,15)16/h1-2,5,7,17H,3-4,6H2,(H,19,20)/t7-,11-/m1/s1
InChIKeyCFCASAKLERXATD-RDDDGLTNSA-N
MW353.14 g/mol
LogP2.24
Rot. Bonds3

About (3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 125425847) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is (3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID125425847
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC Name(3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@]1(C(F)(F)F)CNC[C@H]1Cc1ccc(Br)cn1
InChIInChI=1S/C12H12BrF3N2O2/c13-8-1-2-9(18-5-8)3-7-4-17-6-11(7,10(19)20)12(14,15)16/h1-2,5,7,17H,3-4,6H2,(H,19,20)/t7-,11-/m1/s1
InChIKeyCFCASAKLERXATD-RDDDGLTNSA-N
XLogP2.24
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 125425847) is (3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@]1(C(F)(F)F)CNC[C@H]1Cc1ccc(Br)cn1.
What is the InChIKey of (3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CFCASAKLERXATD-RDDDGLTNSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c13-8-1-2-9(18-5-8)3-7-4-17-6-11(7,10(19)20)12(14,15)16/h1-2,5,7,17H,3-4,6H2,(H,19,20)/t7-,11-/m1/s1.
What are the key properties of (3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 353.14 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(5-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125425847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).