(2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid

C11H10ClF3N2O3 — CID 29292225

IUPAC(2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2O3/c12-7-1-5(11(13,14)15)3-16-9(7)17-4-6(18)2-8(17)10(19)20/h1,3,6,8,18H,2,4H2,(H,19,20)/t6-,8+/m1/s1
InChIKeyFWHXHFNCLAJBPV-SVRRBLITSA-N
MW310.66 g/mol
LogP1.78
Rot. Bonds2

About (2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 29292225) has the molecular formula C11H10ClF3N2O3 and a molecular weight of 310.66 g/mol. Its IUPAC name is (2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID29292225
Molecular FormulaC11H10ClF3N2O3
Molecular Weight310.66 g/mol
Exact Mass310.03
IUPAC Name(2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2O3/c12-7-1-5(11(13,14)15)3-16-9(7)17-4-6(18)2-8(17)10(19)20/h1,3,6,8,18H,2,4H2,(H,19,20)/t6-,8+/m1/s1
InChIKeyFWHXHFNCLAJBPV-SVRRBLITSA-N
XLogP1.78
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.66
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 29292225) is (2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is FWHXHFNCLAJBPV-SVRRBLITSA-N. The full InChI is InChI=1S/C11H10ClF3N2O3/c12-7-1-5(11(13,14)15)3-16-9(7)17-4-6(18)2-8(17)10(19)20/h1,3,6,8,18H,2,4H2,(H,19,20)/t6-,8+/m1/s1.
What are the key properties of (2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 310.66 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 29292225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).