(2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid

C13H14F3NO3 — CID 54582772

IUPAC(2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Cc2cccc(OC(F)(F)F)c2)CN1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)20-10-3-1-2-8(5-10)4-9-6-11(12(18)19)17-7-9/h1-3,5,9,11,17H,4,6-7H2,(H,18,19)/t9-,11-/m0/s1
InChIKeyPCRQTUSXPSMCQL-ONGXEEELSA-N
MW289.25 g/mol
LogP2.19
Rot. Bonds4

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

(2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 54582772) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is (2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID54582772
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name(2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Cc2cccc(OC(F)(F)F)c2)CN1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)20-10-3-1-2-8(5-10)4-9-6-11(12(18)19)17-7-9/h1-3,5,9,11,17H,4,6-7H2,(H,18,19)/t9-,11-/m0/s1
InChIKeyPCRQTUSXPSMCQL-ONGXEEELSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 54582772) is (2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Cc2cccc(OC(F)(F)F)c2)CN1.
What is the InChIKey of (2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PCRQTUSXPSMCQL-ONGXEEELSA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)20-10-3-1-2-8(5-10)4-9-6-11(12(18)19)17-7-9/h1-3,5,9,11,17H,4,6-7H2,(H,18,19)/t9-,11-/m0/s1.
What are the key properties of (2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 289.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54582772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).