(3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H13F3N2O4 — CID 120951500

IUPAC(3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2ccccc2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)9-6-18(5-8(9)12(21)22)11(20)7-17-4-2-1-3-10(17)19/h1-4,8-9H,5-7H2,(H,21,22)/t8-,9-/m1/s1
InChIKeyNYJCRDFSUUTZMG-RKDXNWHRSA-N
MW318.25 g/mol
LogP0.57
Rot. Bonds3

About (3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951500) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951500
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name(3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2ccccc2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)9-6-18(5-8(9)12(21)22)11(20)7-17-4-2-1-3-10(17)19/h1-4,8-9H,5-7H2,(H,21,22)/t8-,9-/m1/s1
InChIKeyNYJCRDFSUUTZMG-RKDXNWHRSA-N
XLogP0.57
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951500) is (3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cn2ccccc2=O)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NYJCRDFSUUTZMG-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c14-13(15,16)9-6-18(5-8(9)12(21)22)11(20)7-17-4-2-1-3-10(17)19/h1-4,8-9H,5-7H2,(H,21,22)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).