(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H12F5NO4 — CID 120950950

IUPAC(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccccc2OC(F)F)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H12F5NO4/c15-13(16)24-10-4-2-1-3-7(10)11(21)20-5-8(12(22)23)9(6-20)14(17,18)19/h1-4,8-9,13H,5-6H2,(H,22,23)/t8-,9-/m1/s1
InChIKeyPIEZJEFEZYJQCO-RKDXNWHRSA-N
MW353.24 g/mol
LogP2.62
Rot. Bonds4

About (3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950950) has the molecular formula C14H12F5NO4 and a molecular weight of 353.24 g/mol. Its IUPAC name is (3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950950
Molecular FormulaC14H12F5NO4
Molecular Weight353.24 g/mol
Exact Mass353.07
IUPAC Name(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccccc2OC(F)F)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H12F5NO4/c15-13(16)24-10-4-2-1-3-7(10)11(21)20-5-8(12(22)23)9(6-20)14(17,18)19/h1-4,8-9,13H,5-6H2,(H,22,23)/t8-,9-/m1/s1
InChIKeyPIEZJEFEZYJQCO-RKDXNWHRSA-N
XLogP2.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949156
(3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950342
(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70732952
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
[2-(difluoromethoxy)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029867
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949201
[2-(difluoromethoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577090
(3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950996
(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120979234

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950950) is (3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccccc2OC(F)F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PIEZJEFEZYJQCO-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H12F5NO4/c15-13(16)24-10-4-2-1-3-7(10)11(21)20-5-8(12(22)23)9(6-20)14(17,18)19/h1-4,8-9,13H,5-6H2,(H,22,23)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 353.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).