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

C14H16ClF3N2O4 — CID 120949238

IUPAC(3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1cc(C)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(=O)[nH]1.Cl
InChIInChI=1S/C14H15F3N2O4.ClH/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);1H/t8-,9-;/m1./s1
InChIKeyVQIPVOPCRXCKOC-VTLYIQCISA-N
MW368.74 g/mol
LogP1.75
Rot. Bonds2

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

(3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120949238) has the molecular formula C14H16ClF3N2O4 and a molecular weight of 368.74 g/mol. Its IUPAC name is (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120949238
Molecular FormulaC14H16ClF3N2O4
Molecular Weight368.74 g/mol
Exact Mass368.08
IUPAC Name(3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1cc(C)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(=O)[nH]1.Cl
InChIInChI=1S/C14H15F3N2O4.ClH/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);1H/t8-,9-;/m1./s1
InChIKeyVQIPVOPCRXCKOC-VTLYIQCISA-N
XLogP1.75
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 51.75
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;hydrochloride?
The IUPAC name of (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120949238) is (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cc1cc(C)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(=O)[nH]1.Cl.
What is the InChIKey of (3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is VQIPVOPCRXCKOC-VTLYIQCISA-N. The full InChI is InChI=1S/C14H15F3N2O4.ClH/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);1H/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;hydrochloride?
(3S,4S)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 368.74 g/mol, XLogP of 1.75, 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;hydrochloride is sourced from PubChem (CID 120949238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).