(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H10F5NO3 — CID 120951439

IUPAC(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2c(F)cccc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H10F5NO3/c14-8-2-1-3-9(15)10(8)11(20)19-4-6(12(21)22)7(5-19)13(16,17)18/h1-3,6-7H,4-5H2,(H,21,22)/t6-,7-/m1/s1
InChIKeySEEKUPSGGMRGIZ-RNFRBKRXSA-N
MW323.22 g/mol
LogP2.30
Rot. Bonds2

About (3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951439) has the molecular formula C13H10F5NO3 and a molecular weight of 323.22 g/mol. Its IUPAC name is (3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951439
Molecular FormulaC13H10F5NO3
Molecular Weight323.22 g/mol
Exact Mass323.06
IUPAC Name(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2c(F)cccc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H10F5NO3/c14-8-2-1-3-9(15)10(8)11(20)19-4-6(12(21)22)7(5-19)13(16,17)18/h1-3,6-7H,4-5H2,(H,21,22)/t6-,7-/m1/s1
InChIKeySEEKUPSGGMRGIZ-RNFRBKRXSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(2,6-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 898638
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3S,4S)-1-(3-phenoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951795
(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949201
(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949200
(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950371
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119182884
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
(3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950667

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951439) is (3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2c(F)cccc2F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SEEKUPSGGMRGIZ-RNFRBKRXSA-N. The full InChI is InChI=1S/C13H10F5NO3/c14-8-2-1-3-9(15)10(8)11(20)19-4-6(12(21)22)7(5-19)13(16,17)18/h1-3,6-7H,4-5H2,(H,21,22)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.22 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).