(3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H15F4NO3 — CID 120950290

IUPAC(3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2CC2c2ccc(F)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H15F4NO3/c17-9-3-1-8(2-4-9)10-5-11(10)14(22)21-6-12(15(23)24)13(7-21)16(18,19)20/h1-4,10-13H,5-7H2,(H,23,24)/t10?,11?,12-,13-/m1/s1
InChIKeyNDXYIDRWYVAPTG-FIYWTHMPSA-N
MW345.29 g/mol
LogP2.65
Rot. Bonds3

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

(3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950290) has the molecular formula C16H15F4NO3 and a molecular weight of 345.29 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950290
Molecular FormulaC16H15F4NO3
Molecular Weight345.29 g/mol
Exact Mass345.10
IUPAC Name(3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2CC2c2ccc(F)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H15F4NO3/c17-9-3-1-8(2-4-9)10-5-11(10)14(22)21-6-12(15(23)24)13(7-21)16(18,19)20/h1-4,10-13H,5-7H2,(H,23,24)/t10?,11?,12-,13-/m1/s1
InChIKeyNDXYIDRWYVAPTG-FIYWTHMPSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951480
(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone
CID 129432946
(3R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125132949
2-(4-fluorophenyl)cyclopropane-1-carbonyl chloride
CID 45081780
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 94525636
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951748
[2-(4-fluorophenyl)cyclopropyl]-(2-phenylmorpholin-4-yl)methanone
CID 134040067
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 125134461
[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 94532811
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950290) is (3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)C2CC2c2ccc(F)cc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NDXYIDRWYVAPTG-FIYWTHMPSA-N. The full InChI is InChI=1S/C16H15F4NO3/c17-9-3-1-8(2-4-9)10-5-11(10)14(22)21-6-12(15(23)24)13(7-21)16(18,19)20/h1-4,10-13H,5-7H2,(H,23,24)/t10?,11?,12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 345.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).