(3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H13F3N2O4 — CID 120950562

IUPAC(3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1=O
InChIInChI=1S/C13H13F3N2O4/c1-17-4-2-3-7(10(17)19)11(20)18-5-8(12(21)22)9(6-18)13(14,15)16/h2-4,8-9H,5-6H2,1H3,(H,21,22)/t8-,9-/m1/s1
InChIKeyQLZSTIFMCRVVPI-RKDXNWHRSA-N
MW318.25 g/mol
LogP0.72
Rot. Bonds2

About (3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950562) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is (3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950562
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name(3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1=O
InChIInChI=1S/C13H13F3N2O4/c1-17-4-2-3-7(10(17)19)11(20)18-5-8(12(21)22)9(6-18)13(14,15)16/h2-4,8-9H,5-6H2,1H3,(H,21,22)/t8-,9-/m1/s1
InChIKeyQLZSTIFMCRVVPI-RKDXNWHRSA-N
XLogP0.72
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950562) is (3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cn1cccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1=O.
What is the InChIKey of (3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QLZSTIFMCRVVPI-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c1-17-4-2-3-7(10(17)19)11(20)18-5-8(12(21)22)9(6-18)13(14,15)16/h2-4,8-9H,5-6H2,1H3,(H,21,22)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-methyl-2-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).