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

C11H8ClF3N2O3 — CID 67774754

IUPAC(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)N(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C11H8ClF3N2O3/c12-7-1-5(11(13,14)15)3-16-9(7)17-4-6(18)2-8(17)10(19)20/h1,3,8H,2,4H2,(H,19,20)/t8-/m0/s1
InChIKeyVFUSZJXPUGZWOK-QMMMGPOBSA-N
MW308.64 g/mol
LogP1.99
Rot. Bonds2

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

(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid (PubChem CID 67774754) has the molecular formula C11H8ClF3N2O3 and a molecular weight of 308.64 g/mol. Its IUPAC name is (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid
PubChem CID67774754
Molecular FormulaC11H8ClF3N2O3
Molecular Weight308.64 g/mol
Exact Mass308.02
IUPAC Name(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)N(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C11H8ClF3N2O3/c12-7-1-5(11(13,14)15)3-16-9(7)17-4-6(18)2-8(17)10(19)20/h1,3,8H,2,4H2,(H,19,20)/t8-/m0/s1
InChIKeyVFUSZJXPUGZWOK-QMMMGPOBSA-N
XLogP1.99
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrrolidinecarboxylate
CID 2775333
5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolecarboxylic acid
CID 2773871
2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}acetic acid
CID 3429073
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxylic acid
CID 16783464
(2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxylic acid
CID 5304877
1-[5-(Trifluoromethyl)pyridin-2-YL]pyrrolidine-2-carboxylic acid
CID 16795799
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
CID 19624587
(2S)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxylic acid
CID 28112652
(2R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 28112654
(3R)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
CID 28306189
(2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-2-carboxylic acid
CID 28535848
(2S,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 29292225

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid (CID 67774754) is (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid is O=C1C[C@@H](C(=O)O)N(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid?
The InChIKey is VFUSZJXPUGZWOK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H8ClF3N2O3/c12-7-1-5(11(13,14)15)3-16-9(7)17-4-6(18)2-8(17)10(19)20/h1,3,8H,2,4H2,(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid has a molecular weight of 308.64 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67774754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).