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

C13H11F4NO3 — CID 120950882

IUPAC(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H11F4NO3/c14-8-3-1-7(2-4-8)11(19)18-5-9(12(20)21)10(6-18)13(15,16)17/h1-4,9-10H,5-6H2,(H,20,21)/t9-,10-/m1/s1
InChIKeyCEMBSCMSJCKMFI-NXEZZACHSA-N
MW305.23 g/mol
LogP2.16
Rot. Bonds2

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

(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950882) has the molecular formula C13H11F4NO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is (3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950882
Molecular FormulaC13H11F4NO3
Molecular Weight305.23 g/mol
Exact Mass305.07
IUPAC Name(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H11F4NO3/c14-8-3-1-7(2-4-8)11(19)18-5-9(12(20)21)10(6-18)13(15,16)17/h1-4,9-10H,5-6H2,(H,20,21)/t9-,10-/m1/s1
InChIKeyCEMBSCMSJCKMFI-NXEZZACHSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949197
(3S,4S)-1-(1-methyl-6-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950842
(3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951522
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3S,4S)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951103
(3S,4S)-1-[4-(methylsulfonylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950235
(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-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
(3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950290
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950427
(3S,4S)-1-(2-methyl-1H-pyrrole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120974163

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950882) is (3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CEMBSCMSJCKMFI-NXEZZACHSA-N. The full InChI is InChI=1S/C13H11F4NO3/c14-8-3-1-7(2-4-8)11(19)18-5-9(12(20)21)10(6-18)13(15,16)17/h1-4,9-10H,5-6H2,(H,20,21)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.23 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).