(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H11F3N2O3 — CID 120949197

IUPAC(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)11-7-19(6-10(11)13(21)22)12(20)9-3-1-8(5-18)2-4-9/h1-4,10-11H,6-7H2,(H,21,22)/t10-,11-/m1/s1
InChIKeyILBKTYDIAAVVEM-GHMZBOCLSA-N
MW312.25 g/mol
LogP1.89
Rot. Bonds2

About (3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120949197) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is (3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120949197
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)11-7-19(6-10(11)13(21)22)12(20)9-3-1-8(5-18)2-4-9/h1-4,10-11H,6-7H2,(H,21,22)/t10-,11-/m1/s1
InChIKeyILBKTYDIAAVVEM-GHMZBOCLSA-N
XLogP1.89
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
(3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951522
(3S,4S)-1-[4-(methylsulfonylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950235
(3S,4S)-1-(1-methyl-6-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950842
(3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951276
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950427
(3S,4S)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951103
(3S,4S)-1-(3-phenoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951795
(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064074
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 22467982

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120949197) is (3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is N#Cc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ILBKTYDIAAVVEM-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c15-14(16,17)11-7-19(6-10(11)13(21)22)12(20)9-3-1-8(5-18)2-4-9/h1-4,10-11H,6-7H2,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 312.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120949197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).