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

C15H15F4NO3S — CID 120950667

IUPAC(3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCSc2ccccc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H15F4NO3S/c16-11-3-1-2-4-12(11)24-6-5-13(21)20-7-9(14(22)23)10(8-20)15(17,18)19/h1-4,9-10H,5-8H2,(H,22,23)/t9-,10-/m1/s1
InChIKeyGCOSINRPYGSGIO-NXEZZACHSA-N
MW365.35 g/mol
LogP3.03
Rot. Bonds5

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

(3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950667) has the molecular formula C15H15F4NO3S and a molecular weight of 365.35 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950667
Molecular FormulaC15H15F4NO3S
Molecular Weight365.35 g/mol
Exact Mass365.07
IUPAC Name(3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCSc2ccccc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H15F4NO3S/c16-11-3-1-2-4-12(11)24-6-5-13(21)20-7-9(14(22)23)10(8-20)15(17,18)19/h1-4,9-10H,5-8H2,(H,22,23)/t9-,10-/m1/s1
InChIKeyGCOSINRPYGSGIO-NXEZZACHSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluorophenyl)sulfanyl-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 55179362
2-[1-[3-(2-fluorophenyl)sulfanylpropanoyl]azetidin-3-yl]acetic acid
CID 64605784
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918300
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 106671689
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 119411466
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119411465
(3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951279
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
(3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950964
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950431

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950667) is (3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCSc2ccccc2F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GCOSINRPYGSGIO-NXEZZACHSA-N. The full InChI is InChI=1S/C15H15F4NO3S/c16-11-3-1-2-4-12(11)24-6-5-13(21)20-7-9(14(22)23)10(8-20)15(17,18)19/h1-4,9-10H,5-8H2,(H,22,23)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 365.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).