(3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H15F3N2O4 — CID 120949239

IUPAC(3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(=O)[nH]1
InChIInChI=1S/C14H15F3N2O4/c1-6-3-7(2)18-11(20)10(6)12(21)19-4-8(13(22)23)9(5-19)14(15,16)17/h3,8-9H,4-5H2,1-2H3,(H,18,20)(H,22,23)/t8-,9-/m1/s1
InChIKeyBASIGYIKZBFMJM-RKDXNWHRSA-N
MW332.28 g/mol
LogP1.33
Rot. Bonds2

About (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120949239) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120949239
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Name(3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(=O)[nH]1
InChIInChI=1S/C14H15F3N2O4/c1-6-3-7(2)18-11(20)10(6)12(21)19-4-8(13(22)23)9(5-19)14(15,16)17/h3,8-9H,4-5H2,1-2H3,(H,18,20)(H,22,23)/t8-,9-/m1/s1
InChIKeyBASIGYIKZBFMJM-RKDXNWHRSA-N
XLogP1.33
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120949239) is (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cc(C)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(=O)[nH]1.
What is the InChIKey of (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BASIGYIKZBFMJM-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-6-3-7(2)18-11(20)10(6)12(21)19-4-8(13(22)23)9(5-19)14(15,16)17/h3,8-9H,4-5H2,1-2H3,(H,18,20)(H,22,23)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 332.28 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120949239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).