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

C16H13F3N2O4 — CID 120949191

IUPAC(3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cc3ccccc3c(=O)[nH]2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)11-7-21(6-10(11)15(24)25)14(23)12-5-8-3-1-2-4-9(8)13(22)20-12/h1-5,10-11H,6-7H2,(H,20,22)(H,24,25)/t10-,11-/m1/s1
InChIKeyCTLBTIQXQFNARB-GHMZBOCLSA-N
MW354.28 g/mol
LogP1.86
Rot. Bonds2

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

(3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120949191) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is (3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120949191
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name(3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cc3ccccc3c(=O)[nH]2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)11-7-21(6-10(11)15(24)25)14(23)12-5-8-3-1-2-4-9(8)13(22)20-12/h1-5,10-11H,6-7H2,(H,20,22)(H,24,25)/t10-,11-/m1/s1
InChIKeyCTLBTIQXQFNARB-GHMZBOCLSA-N
XLogP1.86
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122119148
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one
CID 120660187
(3S,4S)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951103
(3S,4S)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949192
(2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122115003
(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949149
(3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950536
(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552
3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 56810086
3-(2-methyl-2,3-dihydroindole-1-carbonyl)-2H-isoquinolin-1-one
CID 78802140

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120949191) is (3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2cc3ccccc3c(=O)[nH]2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CTLBTIQXQFNARB-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H13F3N2O4/c17-16(18,19)11-7-21(6-10(11)15(24)25)14(23)12-5-8-3-1-2-4-9(8)13(22)20-12/h1-5,10-11H,6-7H2,(H,20,22)(H,24,25)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 354.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120949191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).